REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3daa_1_B DATA FIRST_RESID 1 DATA SEQUENCE GYTLWNDQIV KDEEVKIDKE DRGYQFGDGV YEVVKVYNGE MFTVNEHIDR DATA SEQUENCE LYASAEKIRI TIPYTKDKFH QLLHELVEKN ELNTGHIYFQ VTRGTSPRAH DATA SEQUENCE QFPENTVKPV IIGYTKENPR PLENLEKGVK ATFVEDIRWL RCDIKSLNLL DATA SEQUENCE GAVLAKQEAH EKGCYEAILH RNNTVTEGSS SNVFGIKDGI LYTHPANNMI DATA SEQUENCE LKGITRDVVI ACANEINMPV KEIPFTTHEA LKMDELFVTS TTSEITPVIE DATA SEQUENCE IDGKLIRDGK VGEWTRKLQK QFETKIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.679 174.900 -0.369 0.000 0.946 1 G CA 0.000 44.995 45.100 -0.175 0.000 0.502 2 Y N 0.318 120.634 120.300 0.026 0.000 2.429 2 Y HA 0.696 5.251 4.550 0.008 0.000 0.342 2 Y C 0.270 176.211 175.900 0.068 0.000 1.004 2 Y CA -0.421 57.702 58.100 0.037 0.000 1.075 2 Y CB 2.735 41.216 38.460 0.036 0.000 1.214 2 Y HN 0.388 nan 8.280 nan 0.000 0.455 3 T N 4.248 118.925 114.554 0.204 0.000 2.841 3 T HA 0.332 4.688 4.350 0.009 0.000 0.283 3 T C -1.197 173.640 174.700 0.227 0.000 1.000 3 T CA -0.654 61.559 62.100 0.190 0.000 0.977 3 T CB 1.081 69.993 68.868 0.072 0.000 0.979 3 T HN 0.417 nan 8.240 nan 0.000 0.446 4 L N 3.743 125.107 121.223 0.235 0.000 2.361 4 L HA 0.541 4.886 4.340 0.009 0.000 0.278 4 L C -1.345 175.719 176.870 0.322 0.000 1.113 4 L CA -0.291 54.675 54.840 0.210 0.000 0.849 4 L CB 0.056 42.192 42.059 0.128 0.000 1.155 4 L HN 0.742 nan 8.230 nan 0.000 0.452 5 W N 8.124 129.470 121.300 0.076 0.000 2.466 5 W HA 0.361 5.027 4.660 0.011 0.000 0.303 5 W C 0.313 176.883 176.519 0.084 0.000 0.999 5 W CA -0.670 56.725 57.345 0.083 0.000 1.437 5 W CB 0.165 29.664 29.460 0.066 0.000 1.274 5 W HN 0.842 nan 8.180 nan 0.000 0.417 6 N N 2.224 121.044 118.700 0.199 0.000 3.489 6 N HA -0.314 4.431 4.740 0.009 0.000 0.206 6 N C 0.358 175.974 175.510 0.176 0.000 0.368 6 N CA 2.574 55.706 53.050 0.137 0.000 2.164 6 N CB -1.240 37.196 38.487 -0.085 0.000 1.440 6 N HN 0.603 nan 8.380 nan 0.000 0.372 7 D N 1.183 121.582 120.400 -0.002 0.000 2.673 7 D HA 0.172 4.817 4.640 0.009 0.000 0.278 7 D C -0.575 175.640 176.300 -0.142 0.000 1.393 7 D CA 0.134 54.013 54.000 -0.201 0.000 0.805 7 D CB 0.128 40.596 40.800 -0.553 0.000 1.110 7 D HN 0.242 nan 8.370 nan 0.000 0.476 8 Q N 0.508 120.283 119.800 -0.043 0.000 2.375 8 Q HA 0.390 4.736 4.340 0.009 0.000 0.271 8 Q C -0.397 175.657 176.000 0.091 0.000 1.074 8 Q CA -0.602 55.204 55.803 0.006 0.000 0.808 8 Q CB 2.833 31.581 28.738 0.017 0.000 1.327 8 Q HN 0.164 nan 8.270 nan 0.000 0.441 9 I N 3.277 123.892 120.570 0.076 0.000 2.313 9 I HA 0.165 4.341 4.170 0.009 0.000 0.286 9 I C 0.609 176.859 176.117 0.222 0.000 1.091 9 I CA -0.378 60.998 61.300 0.125 0.000 1.216 9 I CB -0.024 37.992 38.000 0.027 0.000 1.434 9 I HN 0.330 nan 8.210 nan 0.000 0.487 10 V N 3.987 124.070 119.914 0.282 0.000 3.302 10 V HA 0.566 4.691 4.120 0.009 0.000 0.316 10 V C 0.401 176.642 176.094 0.246 0.000 1.111 10 V CA -1.096 61.379 62.300 0.291 0.000 1.029 10 V CB 1.331 33.316 31.823 0.271 0.000 1.170 10 V HN 0.492 nan 8.190 nan 0.000 0.452 11 K N 0.741 121.186 120.400 0.075 0.000 2.270 11 K HA 0.203 4.528 4.320 0.009 0.000 0.276 11 K C 0.521 177.039 176.600 -0.137 0.000 1.023 11 K CA -0.106 56.071 56.287 -0.183 0.000 0.955 11 K CB 0.636 33.014 32.500 -0.203 0.000 0.975 11 K HN 0.729 nan 8.250 nan 0.000 0.471 12 D N 2.340 122.627 120.400 -0.188 0.000 2.191 12 D HA -0.199 4.446 4.640 0.009 0.000 0.195 12 D C 0.985 177.172 176.300 -0.189 0.000 1.003 12 D CA 1.703 55.597 54.000 -0.176 0.000 0.867 12 D CB 0.136 40.827 40.800 -0.182 0.000 0.926 12 D HN 0.526 nan 8.370 nan 0.000 0.450 13 E N -0.105 119.997 120.200 -0.164 0.000 2.435 13 E HA -0.018 4.338 4.350 0.009 0.000 0.195 13 E C 1.395 177.907 176.600 -0.147 0.000 1.029 13 E CA 0.234 56.544 56.400 -0.150 0.000 0.865 13 E CB 0.006 29.637 29.700 -0.116 0.000 0.833 13 E HN 0.367 nan 8.360 nan 0.000 0.510 14 E N 0.251 120.371 120.200 -0.134 0.000 2.489 14 E HA 0.035 4.390 4.350 0.009 0.000 0.193 14 E C -0.490 175.946 176.600 -0.273 0.000 1.057 14 E CA -0.063 56.283 56.400 -0.091 0.000 0.866 14 E CB 0.559 30.277 29.700 0.031 0.000 0.916 14 E HN -0.044 nan 8.360 nan 0.000 0.500 15 V N 2.532 122.137 119.914 -0.513 0.000 2.498 15 V HA 0.156 4.281 4.120 0.009 0.000 0.279 15 V C -0.085 175.504 176.094 -0.841 0.000 1.048 15 V CA -0.232 61.386 62.300 -1.137 0.000 0.967 15 V CB 1.357 32.636 31.823 -0.907 0.000 0.988 15 V HN 0.037 nan 8.190 nan 0.000 0.473 16 K N 5.582 125.414 120.400 -0.947 0.000 2.507 16 K HA 0.517 4.842 4.320 0.009 0.000 0.253 16 K C -1.003 175.508 176.600 -0.148 0.000 0.969 16 K CA -0.536 55.562 56.287 -0.314 0.000 0.908 16 K CB 1.786 34.266 32.500 -0.033 0.000 1.127 16 K HN 0.372 nan 8.250 nan 0.000 0.437 17 I N 1.914 122.376 120.570 -0.181 0.000 2.331 17 I HA 0.182 4.357 4.170 0.009 0.000 0.292 17 I C 0.496 176.550 176.117 -0.104 0.000 0.998 17 I CA -0.693 60.539 61.300 -0.112 0.000 1.267 17 I CB 1.149 39.035 38.000 -0.189 0.000 1.386 17 I HN 0.512 nan 8.210 nan 0.000 0.476 18 D N 4.497 124.879 120.400 -0.030 0.000 2.304 18 D HA 0.123 4.769 4.640 0.009 0.000 0.247 18 D C 1.357 177.627 176.300 -0.050 0.000 1.089 18 D CA -0.357 53.632 54.000 -0.020 0.000 0.910 18 D CB 1.213 42.037 40.800 0.040 0.000 1.199 18 D HN 0.571 nan 8.370 nan 0.000 0.426 19 K N 1.529 121.914 120.400 -0.026 0.000 2.280 19 K HA -0.113 4.212 4.320 0.009 0.000 0.202 19 K C 0.538 177.220 176.600 0.137 0.000 1.047 19 K CA 1.213 57.529 56.287 0.047 0.000 0.942 19 K CB 0.112 32.649 32.500 0.062 0.000 0.739 19 K HN 0.447 nan 8.250 nan 0.000 0.457 20 E N 1.594 121.847 120.200 0.088 0.000 2.437 20 E HA 0.017 4.373 4.350 0.009 0.000 0.195 20 E C -0.687 175.985 176.600 0.120 0.000 1.029 20 E CA -0.335 56.124 56.400 0.098 0.000 0.948 20 E CB 0.311 30.059 29.700 0.080 0.000 1.082 20 E HN 0.263 nan 8.360 nan 0.000 0.456 21 D N 1.188 121.661 120.400 0.122 0.000 2.383 21 D HA 0.009 4.654 4.640 0.009 0.000 0.252 21 D C 0.856 177.262 176.300 0.177 0.000 1.166 21 D CA 0.118 54.195 54.000 0.129 0.000 0.879 21 D CB 0.766 41.627 40.800 0.101 0.000 1.164 21 D HN 0.041 nan 8.370 nan 0.000 0.462 22 R N 2.319 122.933 120.500 0.190 0.000 2.249 22 R HA -0.069 4.276 4.340 0.009 0.000 0.230 22 R C 1.940 178.385 176.300 0.243 0.000 1.121 22 R CA 1.037 57.305 56.100 0.281 0.000 0.997 22 R CB -0.010 30.433 30.300 0.238 0.000 0.867 22 R HN 0.503 nan 8.270 nan 0.000 0.465 23 G N -0.628 108.282 108.800 0.183 0.000 2.511 23 G HA2 -0.252 3.714 3.960 0.009 0.000 0.217 23 G HA3 -0.252 3.714 3.960 0.009 0.000 0.217 23 G C 0.979 175.985 174.900 0.176 0.000 1.133 23 G CA 0.088 45.286 45.100 0.162 0.000 0.792 23 G HN 0.285 nan 8.290 nan 0.000 0.539 24 Y N 0.433 120.740 120.300 0.013 0.000 2.436 24 Y HA 0.207 4.761 4.550 0.008 0.000 0.288 24 Y C 2.719 178.550 175.900 -0.114 0.000 1.112 24 Y CA 0.974 59.049 58.100 -0.041 0.000 1.220 24 Y CB 0.392 38.829 38.460 -0.037 0.000 1.073 24 Y HN 0.229 nan 8.280 nan 0.000 0.552 25 Q N -2.013 117.700 119.800 -0.145 0.000 2.391 25 Q HA 0.085 4.430 4.340 0.009 0.000 0.211 25 Q C 0.425 175.975 176.000 -0.750 0.000 0.908 25 Q CA 0.784 56.271 55.803 -0.527 0.000 0.920 25 Q CB 0.387 28.739 28.738 -0.644 0.000 1.056 25 Q HN 0.466 nan 8.270 nan 0.000 0.523 26 F N -1.687 118.214 119.950 -0.082 0.000 2.856 26 F HA 0.332 4.865 4.527 0.010 0.000 0.338 26 F C 1.080 176.834 175.800 -0.076 0.000 1.100 26 F CA 0.160 58.107 58.000 -0.089 0.000 1.150 26 F CB 1.143 40.098 39.000 -0.075 0.000 1.101 26 F HN 0.010 nan 8.300 nan 0.000 0.548 27 G N 1.322 110.177 108.800 0.092 0.000 2.198 27 G HA2 -0.322 3.643 3.960 0.009 0.000 0.260 27 G HA3 -0.322 3.643 3.960 0.009 0.000 0.260 27 G C -0.082 174.864 174.900 0.077 0.000 1.025 27 G CA 0.439 45.566 45.100 0.046 0.000 0.769 27 G HN 0.329 nan 8.290 nan 0.000 0.507 28 D N 0.843 121.325 120.400 0.137 0.000 2.545 28 D HA 0.514 5.159 4.640 0.009 0.000 0.227 28 D C 0.858 177.206 176.300 0.080 0.000 1.150 28 D CA 1.308 55.370 54.000 0.104 0.000 1.046 28 D CB -0.426 40.440 40.800 0.109 0.000 1.098 28 D HN 0.916 nan 8.370 nan 0.000 0.502 29 G N -0.078 108.771 108.800 0.083 0.000 2.451 29 G HA2 0.486 4.452 3.960 0.009 0.000 0.292 29 G HA3 0.486 4.452 3.960 0.009 0.000 0.292 29 G C -1.169 173.800 174.900 0.116 0.000 1.427 29 G CA -0.174 44.978 45.100 0.086 0.000 0.792 29 G HN 0.451 nan 8.290 nan 0.000 0.498 30 V N -1.988 117.991 119.914 0.108 0.000 3.102 30 V HA 0.997 5.122 4.120 0.009 0.000 0.312 30 V C -0.680 175.499 176.094 0.142 0.000 1.135 30 V CA -1.043 61.327 62.300 0.116 0.000 1.022 30 V CB 1.370 33.202 31.823 0.014 0.000 1.056 30 V HN 1.999 nan 8.190 nan 0.000 0.436 31 Y N -1.070 119.163 120.300 -0.112 0.000 2.705 31 Y HA 0.969 5.524 4.550 0.008 0.000 0.332 31 Y C -1.074 174.585 175.900 -0.400 0.000 1.221 31 Y CA -0.974 56.954 58.100 -0.286 0.000 1.059 31 Y CB 1.497 39.796 38.460 -0.269 0.000 1.298 31 Y HN 0.715 nan 8.280 nan 0.000 0.459 32 E N 0.267 120.018 120.200 -0.748 0.000 2.433 32 E HA 0.664 5.019 4.350 0.009 0.000 0.278 32 E C -1.805 174.381 176.600 -0.690 0.000 0.976 32 E CA -0.884 55.018 56.400 -0.830 0.000 0.793 32 E CB 2.951 31.987 29.700 -1.106 0.000 1.311 32 E HN 0.567 nan 8.360 nan 0.000 0.460 33 V N 1.190 120.869 119.914 -0.392 0.000 2.569 33 V HA 0.393 4.518 4.120 0.009 0.000 0.301 33 V C -0.573 175.335 176.094 -0.311 0.000 1.044 33 V CA -0.789 61.398 62.300 -0.189 0.000 0.874 33 V CB 1.973 33.775 31.823 -0.035 0.000 1.002 33 V HN 0.390 nan 8.190 nan 0.000 0.424 34 V N 4.185 124.032 119.914 -0.111 0.000 2.495 34 V HA 0.510 4.635 4.120 0.009 0.000 0.298 34 V C -0.038 176.089 176.094 0.055 0.000 1.031 34 V CA -0.994 61.222 62.300 -0.141 0.000 0.871 34 V CB 2.056 33.918 31.823 0.065 0.000 0.988 34 V HN 0.836 nan 8.190 nan 0.000 0.432 35 K N 3.599 124.054 120.400 0.090 0.000 2.249 35 K HA 0.552 4.877 4.320 0.009 0.000 0.280 35 K C -1.017 175.602 176.600 0.031 0.000 1.033 35 K CA -0.088 56.235 56.287 0.060 0.000 0.946 35 K CB 1.316 33.852 32.500 0.059 0.000 1.005 35 K HN 0.431 nan 8.250 nan 0.000 0.469 36 V N 5.800 125.653 119.914 -0.102 0.000 2.409 36 V HA 0.341 4.466 4.120 0.009 0.000 0.291 36 V C -1.227 174.763 176.094 -0.173 0.000 1.020 36 V CA -0.748 61.529 62.300 -0.039 0.000 0.848 36 V CB 0.844 32.667 31.823 -0.000 0.000 0.990 36 V HN 0.627 nan 8.190 nan 0.000 0.430 37 Y N 3.078 123.410 120.300 0.054 0.000 2.356 37 Y HA 0.400 4.955 4.550 0.009 0.000 0.334 37 Y C 0.851 176.760 175.900 0.016 0.000 0.958 37 Y CA -0.888 57.223 58.100 0.017 0.000 1.196 37 Y CB 0.981 39.422 38.460 -0.031 0.000 1.137 37 Y HN 0.797 nan 8.280 nan 0.000 0.485 38 N N 2.754 121.534 118.700 0.133 0.000 2.714 38 N HA -0.205 4.540 4.740 0.009 0.000 0.253 38 N C 0.941 176.493 175.510 0.070 0.000 1.024 38 N CA 1.415 54.516 53.050 0.085 0.000 0.726 38 N CB -0.842 37.695 38.487 0.083 0.000 0.908 38 N HN 1.128 nan 8.380 nan 0.000 0.542 39 G N -1.411 107.420 108.800 0.053 0.000 2.168 39 G HA2 -0.344 3.621 3.960 0.009 0.000 0.263 39 G HA3 -0.344 3.621 3.960 0.009 0.000 0.263 39 G C -0.099 174.833 174.900 0.054 0.000 0.977 39 G CA 0.646 45.765 45.100 0.031 0.000 0.659 39 G HN 0.557 nan 8.290 nan 0.000 0.533 40 E N 0.073 120.338 120.200 0.108 0.000 2.158 40 E HA 0.675 5.031 4.350 0.009 0.000 0.271 40 E C 0.683 177.404 176.600 0.201 0.000 0.911 40 E CA -0.623 55.867 56.400 0.150 0.000 0.767 40 E CB 0.600 30.392 29.700 0.153 0.000 1.120 40 E HN 0.322 nan 8.360 nan 0.000 0.405 41 M N 3.463 123.178 119.600 0.191 0.000 2.200 41 M HA 0.236 4.722 4.480 0.009 0.000 0.355 41 M C -0.373 176.113 176.300 0.311 0.000 1.283 41 M CA -0.378 55.047 55.300 0.208 0.000 1.124 41 M CB 0.405 33.078 32.600 0.122 0.000 1.625 41 M HN 0.436 nan 8.290 nan 0.000 0.463 42 F N 3.370 123.432 119.950 0.187 0.000 2.404 42 F HA 0.239 4.772 4.527 0.009 0.000 0.345 42 F C 0.824 176.737 175.800 0.190 0.000 1.110 42 F CA -0.706 57.415 58.000 0.203 0.000 1.130 42 F CB 0.719 39.924 39.000 0.341 0.000 1.129 42 F HN 0.849 nan 8.300 nan 0.000 0.500 43 T N 2.011 116.354 114.554 -0.351 0.000 3.622 43 T HA -0.231 4.124 4.350 0.009 0.000 0.380 43 T C 1.015 175.724 174.700 0.015 0.000 0.764 43 T CA 0.708 62.627 62.100 -0.302 0.000 1.908 43 T CB -2.522 66.003 68.868 -0.572 0.000 1.771 43 T HN 0.735 nan 8.240 nan 0.000 0.706 44 V N 0.783 120.711 119.914 0.023 0.000 2.343 44 V HA -0.203 3.922 4.120 0.009 0.000 0.247 44 V C 2.462 178.567 176.094 0.019 0.000 1.051 44 V CA 2.365 64.678 62.300 0.022 0.000 1.036 44 V CB -0.397 31.329 31.823 -0.162 0.000 0.654 44 V HN 0.760 nan 8.190 nan 0.000 0.451 45 N N 0.164 118.850 118.700 -0.024 0.000 2.223 45 N HA -0.155 4.590 4.740 0.009 0.000 0.185 45 N C 1.716 177.221 175.510 -0.008 0.000 1.016 45 N CA 1.597 54.647 53.050 -0.000 0.000 0.863 45 N CB -0.272 38.230 38.487 0.025 0.000 0.983 45 N HN 0.596 nan 8.380 nan 0.000 0.429 46 E N -0.139 120.043 120.200 -0.031 0.000 2.106 46 E HA -0.072 4.284 4.350 0.009 0.000 0.192 46 E C 1.825 178.355 176.600 -0.118 0.000 0.984 46 E CA 0.849 57.191 56.400 -0.097 0.000 0.806 46 E CB -0.155 29.444 29.700 -0.168 0.000 0.750 46 E HN 0.497 nan 8.360 nan 0.000 0.458 47 H N -0.310 118.753 119.070 -0.012 0.000 2.395 47 H HA 0.022 4.583 4.556 0.009 0.000 0.299 47 H C 2.190 177.556 175.328 0.063 0.000 1.070 47 H CA 1.122 57.181 56.048 0.019 0.000 1.356 47 H CB 0.020 29.831 29.762 0.083 0.000 1.401 47 H HN 0.179 nan 8.280 nan 0.000 0.524 48 I N 0.815 121.506 120.570 0.202 0.000 2.226 48 I HA -0.242 3.933 4.170 0.009 0.000 0.245 48 I C 2.041 178.191 176.117 0.056 0.000 1.100 48 I CA 1.094 62.468 61.300 0.124 0.000 1.374 48 I CB -0.138 37.883 38.000 0.034 0.000 1.057 48 I HN 0.078 nan 8.210 nan 0.000 0.413 49 D N 0.521 120.911 120.400 -0.016 0.000 2.123 49 D HA -0.203 4.442 4.640 0.009 0.000 0.196 49 D C 2.231 178.538 176.300 0.010 0.000 0.992 49 D CA 1.152 55.126 54.000 -0.043 0.000 0.833 49 D CB -0.233 40.532 40.800 -0.059 0.000 0.954 49 D HN 0.208 nan 8.370 nan 0.000 0.455 50 R N -0.023 120.466 120.500 -0.018 0.000 2.092 50 R HA -0.090 4.256 4.340 0.009 0.000 0.231 50 R C 2.302 178.590 176.300 -0.020 0.000 1.119 50 R CA 0.565 56.640 56.100 -0.041 0.000 0.970 50 R CB -0.348 29.887 30.300 -0.109 0.000 0.864 50 R HN 0.115 nan 8.270 nan 0.000 0.440 51 L N 0.028 121.255 121.223 0.007 0.000 2.012 51 L HA -0.216 4.129 4.340 0.009 0.000 0.210 51 L C 1.721 178.584 176.870 -0.011 0.000 1.073 51 L CA 1.815 56.635 54.840 -0.034 0.000 0.748 51 L CB -0.587 41.457 42.059 -0.025 0.000 0.891 51 L HN 0.172 nan 8.230 nan 0.000 0.431 52 Y N -0.306 119.929 120.300 -0.109 0.000 2.181 52 Y HA -0.168 4.387 4.550 0.008 0.000 0.288 52 Y C 2.535 178.402 175.900 -0.056 0.000 1.146 52 Y CA 1.299 59.351 58.100 -0.079 0.000 1.164 52 Y CB -1.109 37.312 38.460 -0.066 0.000 0.982 52 Y HN 0.329 nan 8.280 nan 0.000 0.515 53 A N -0.911 121.969 122.820 0.100 0.000 1.877 53 A HA -0.179 4.147 4.320 0.009 0.000 0.216 53 A C 2.479 180.068 177.584 0.007 0.000 1.186 53 A CA 1.979 54.039 52.037 0.038 0.000 0.620 53 A CB -1.077 17.931 19.000 0.012 0.000 0.822 53 A HN 0.370 nan 8.150 nan 0.000 0.443 54 S N -0.212 115.480 115.700 -0.013 0.000 2.359 54 S HA -0.092 4.383 4.470 0.009 0.000 0.224 54 S C 2.329 176.921 174.600 -0.013 0.000 1.035 54 S CA 1.331 59.520 58.200 -0.018 0.000 1.018 54 S CB -0.512 62.660 63.200 -0.047 0.000 0.876 54 S HN 0.802 nan 8.310 nan 0.000 0.448 55 A N 1.303 124.096 122.820 -0.044 0.000 1.858 55 A HA -0.154 4.171 4.320 0.009 0.000 0.216 55 A C 2.040 179.595 177.584 -0.048 0.000 1.190 55 A CA 1.953 53.948 52.037 -0.069 0.000 0.617 55 A CB -0.730 18.177 19.000 -0.155 0.000 0.827 55 A HN 0.441 nan 8.150 nan 0.000 0.443 56 E N 0.046 120.230 120.200 -0.028 0.000 2.204 56 E HA -0.113 4.242 4.350 0.009 0.000 0.194 56 E C 1.836 178.442 176.600 0.011 0.000 0.989 56 E CA 1.354 57.751 56.400 -0.006 0.000 0.824 56 E CB -0.231 29.480 29.700 0.018 0.000 0.756 56 E HN 0.616 nan 8.360 nan 0.000 0.477 57 K N -0.163 120.245 120.400 0.014 0.000 2.209 57 K HA -0.050 4.275 4.320 0.009 0.000 0.204 57 K C 1.402 178.033 176.600 0.052 0.000 1.048 57 K CA 1.360 57.661 56.287 0.024 0.000 0.940 57 K CB -0.145 32.363 32.500 0.014 0.000 0.729 57 K HN 0.389 nan 8.250 nan 0.000 0.451 58 I N -2.736 117.864 120.570 0.050 0.000 3.877 58 I HA 0.240 4.415 4.170 0.009 0.000 0.332 58 I C -0.702 175.422 176.117 0.011 0.000 1.525 58 I CA -0.618 60.731 61.300 0.082 0.000 1.146 58 I CB 0.495 38.551 38.000 0.094 0.000 1.137 58 I HN -0.021 nan 8.210 nan 0.000 0.424 59 R N 0.884 121.391 120.500 0.011 0.000 3.770 59 R HA -0.105 4.240 4.340 0.009 0.000 0.305 59 R C -0.443 175.768 176.300 -0.148 0.000 1.184 59 R CA 0.644 56.726 56.100 -0.030 0.000 0.823 59 R CB -2.529 27.824 30.300 0.088 0.000 1.285 59 R HN 0.559 nan 8.270 nan 0.000 0.499 60 I N 1.131 121.619 120.570 -0.136 0.000 2.336 60 I HA 0.155 4.331 4.170 0.009 0.000 0.292 60 I C 0.557 176.598 176.117 -0.126 0.000 0.991 60 I CA -0.254 60.953 61.300 -0.156 0.000 1.227 60 I CB 1.918 39.829 38.000 -0.149 0.000 1.366 60 I HN -0.148 nan 8.210 nan 0.000 0.466 61 T N 7.355 121.837 114.554 -0.120 0.000 2.801 61 T HA 0.461 4.816 4.350 0.009 0.000 0.306 61 T C 0.231 174.838 174.700 -0.154 0.000 1.020 61 T CA -0.380 61.658 62.100 -0.104 0.000 0.948 61 T CB 0.156 68.993 68.868 -0.052 0.000 0.962 61 T HN 0.271 nan 8.240 nan 0.000 0.465 62 I N 5.657 126.077 120.570 -0.251 0.000 2.662 62 I HA 0.075 4.251 4.170 0.009 0.000 0.285 62 I C -1.082 174.904 176.117 -0.220 0.000 1.161 62 I CA -1.647 59.448 61.300 -0.342 0.000 1.415 62 I CB 0.959 38.553 38.000 -0.677 0.000 1.385 62 I HN 0.442 nan 8.210 nan 0.000 0.552 63 P HA -0.146 nan 4.420 nan 0.000 0.218 63 P C -0.546 176.770 177.300 0.027 0.000 1.148 63 P CA 1.333 64.312 63.100 -0.201 0.000 0.822 63 P CB 0.026 31.543 31.700 -0.305 0.000 0.784 64 Y N -0.673 119.729 120.300 0.171 0.000 2.354 64 Y HA 0.362 4.917 4.550 0.009 0.000 0.322 64 Y C 1.492 177.565 175.900 0.288 0.000 1.253 64 Y CA -2.197 56.025 58.100 0.204 0.000 1.272 64 Y CB -1.050 37.538 38.460 0.213 0.000 1.255 64 Y HN -0.253 nan 8.280 nan 0.000 0.500 65 T N -1.885 112.887 114.554 0.363 0.000 2.860 65 T HA 0.185 4.540 4.350 0.009 0.000 0.299 65 T C 0.817 175.658 174.700 0.234 0.000 1.045 65 T CA -0.747 61.489 62.100 0.225 0.000 1.071 65 T CB 0.745 69.687 68.868 0.122 0.000 0.985 65 T HN 0.665 nan 8.240 nan 0.000 0.537 66 K N 0.423 120.820 120.400 -0.006 0.000 2.147 66 K HA -0.130 4.196 4.320 0.009 0.000 0.205 66 K C 1.813 178.480 176.600 0.111 0.000 1.049 66 K CA 1.567 57.786 56.287 -0.114 0.000 0.936 66 K CB -0.214 32.063 32.500 -0.372 0.000 0.722 66 K HN 0.747 nan 8.250 nan 0.000 0.446 67 D N 1.177 121.628 120.400 0.085 0.000 2.149 67 D HA -0.151 4.495 4.640 0.009 0.000 0.201 67 D C 1.851 178.213 176.300 0.103 0.000 0.972 67 D CA 1.119 55.166 54.000 0.079 0.000 0.835 67 D CB 0.172 40.977 40.800 0.008 0.000 0.966 67 D HN 0.057 nan 8.370 nan 0.000 0.476 68 K N -1.080 119.396 120.400 0.127 0.000 2.097 68 K HA -0.144 4.181 4.320 0.009 0.000 0.205 68 K C 1.970 178.644 176.600 0.122 0.000 1.050 68 K CA 0.736 57.072 56.287 0.081 0.000 0.938 68 K CB -0.335 32.203 32.500 0.063 0.000 0.718 68 K HN 0.128 nan 8.250 nan 0.000 0.442 69 F N 1.286 121.338 119.950 0.169 0.000 2.134 69 F HA -0.186 4.345 4.527 0.008 0.000 0.299 69 F C 2.297 178.164 175.800 0.113 0.000 1.097 69 F CA 2.075 60.186 58.000 0.185 0.000 1.264 69 F CB -0.434 38.745 39.000 0.299 0.000 1.001 69 F HN 0.247 nan 8.300 nan 0.000 0.479 70 H N -0.598 118.621 119.070 0.248 0.000 2.319 70 H HA -0.195 4.366 4.556 0.008 0.000 0.299 70 H C 2.203 177.571 175.328 0.067 0.000 1.092 70 H CA 1.880 58.010 56.048 0.137 0.000 1.302 70 H CB -0.037 29.778 29.762 0.089 0.000 1.373 70 H HN 0.360 nan 8.280 nan 0.000 0.497 71 Q N 0.119 120.029 119.800 0.183 0.000 2.170 71 Q HA -0.129 4.216 4.340 0.009 0.000 0.203 71 Q C 2.527 178.560 176.000 0.056 0.000 0.976 71 Q CA 1.215 57.056 55.803 0.063 0.000 0.858 71 Q CB 0.135 28.849 28.738 -0.039 0.000 0.907 71 Q HN 0.555 nan 8.270 nan 0.000 0.433 72 L N 0.122 121.326 121.223 -0.031 0.000 2.072 72 L HA -0.168 4.178 4.340 0.009 0.000 0.205 72 L C 2.207 179.022 176.870 -0.090 0.000 1.079 72 L CA 0.840 55.604 54.840 -0.127 0.000 0.752 72 L CB -0.294 41.575 42.059 -0.316 0.000 0.906 72 L HN 0.258 nan 8.230 nan 0.000 0.436 73 L N -1.196 119.981 121.223 -0.076 0.000 2.141 73 L HA -0.235 4.111 4.340 0.009 0.000 0.209 73 L C 2.710 179.599 176.870 0.031 0.000 1.094 73 L CA 0.959 55.758 54.840 -0.068 0.000 0.763 73 L CB -0.845 41.142 42.059 -0.122 0.000 0.908 73 L HN 0.395 nan 8.230 nan 0.000 0.437 74 H N 0.557 119.651 119.070 0.040 0.000 2.357 74 H HA -0.199 4.362 4.556 0.009 0.000 0.301 74 H C 2.095 177.432 175.328 0.015 0.000 1.082 74 H CA 1.921 58.006 56.048 0.062 0.000 1.342 74 H CB 0.319 30.149 29.762 0.112 0.000 1.389 74 H HN 0.403 nan 8.280 nan 0.000 0.511 75 E N 0.081 120.334 120.200 0.089 0.000 2.110 75 E HA -0.146 4.209 4.350 0.009 0.000 0.193 75 E C 2.402 178.969 176.600 -0.055 0.000 0.988 75 E CA 0.736 57.142 56.400 0.009 0.000 0.804 75 E CB 0.010 29.710 29.700 0.000 0.000 0.745 75 E HN 0.304 nan 8.360 nan 0.000 0.458 76 L N 0.400 121.602 121.223 -0.034 0.000 2.046 76 L HA -0.156 4.190 4.340 0.009 0.000 0.208 76 L C 2.220 179.082 176.870 -0.014 0.000 1.077 76 L CA 1.368 56.205 54.840 -0.006 0.000 0.747 76 L CB -0.430 41.641 42.059 0.020 0.000 0.896 76 L HN 0.012 nan 8.230 nan 0.000 0.432 77 V N -0.326 119.554 119.914 -0.056 0.000 2.407 77 V HA -0.256 3.869 4.120 0.009 0.000 0.248 77 V C 2.509 178.551 176.094 -0.087 0.000 1.055 77 V CA 1.988 64.247 62.300 -0.068 0.000 1.049 77 V CB -0.637 31.122 31.823 -0.107 0.000 0.662 77 V HN 0.503 nan 8.190 nan 0.000 0.455 78 E N -0.298 119.820 120.200 -0.138 0.000 2.046 78 E HA -0.155 4.201 4.350 0.009 0.000 0.190 78 E C 2.313 178.866 176.600 -0.078 0.000 0.982 78 E CA 0.729 57.062 56.400 -0.113 0.000 0.800 78 E CB -0.117 29.508 29.700 -0.126 0.000 0.756 78 E HN 0.386 nan 8.360 nan 0.000 0.449 79 K N 0.830 121.166 120.400 -0.106 0.000 2.209 79 K HA -0.070 4.255 4.320 0.009 0.000 0.204 79 K C 1.451 178.050 176.600 -0.002 0.000 1.048 79 K CA 0.730 56.913 56.287 -0.174 0.000 0.940 79 K CB -0.154 32.113 32.500 -0.389 0.000 0.729 79 K HN 0.124 nan 8.250 nan 0.000 0.451 80 N N 0.794 119.529 118.700 0.060 0.000 2.353 80 N HA -0.065 4.680 4.740 0.009 0.000 0.185 80 N C -0.361 175.186 175.510 0.062 0.000 1.098 80 N CA 0.154 53.276 53.050 0.120 0.000 0.872 80 N CB 0.501 39.057 38.487 0.115 0.000 0.970 80 N HN 0.071 nan 8.380 nan 0.000 0.467 81 E N 0.221 120.434 120.200 0.023 0.000 2.476 81 E HA -0.195 4.160 4.350 0.009 0.000 0.251 81 E C -0.790 175.814 176.600 0.007 0.000 1.130 81 E CA 0.044 56.450 56.400 0.010 0.000 0.736 81 E CB -1.449 28.265 29.700 0.022 0.000 1.298 81 E HN 0.224 nan 8.360 nan 0.000 0.400 82 L N 0.441 121.664 121.223 -0.001 0.000 2.410 82 L HA 0.264 4.609 4.340 0.009 0.000 0.273 82 L C 0.929 177.795 176.870 -0.007 0.000 1.144 82 L CA 0.819 55.655 54.840 -0.007 0.000 0.863 82 L CB 0.755 42.805 42.059 -0.014 0.000 1.140 82 L HN 0.273 nan 8.230 nan 0.000 0.463 83 N N 1.896 120.594 118.700 -0.003 0.000 2.429 83 N HA 0.177 4.922 4.740 0.009 0.000 0.220 83 N C -0.590 174.922 175.510 0.003 0.000 1.024 83 N CA 0.504 53.559 53.050 0.007 0.000 1.105 83 N CB 0.463 38.958 38.487 0.012 0.000 1.376 83 N HN 0.690 nan 8.380 nan 0.000 0.565 84 T N -0.170 114.378 114.554 -0.009 0.000 2.786 84 T HA 0.685 5.040 4.350 0.009 0.000 0.283 84 T C -0.322 174.342 174.700 -0.059 0.000 0.992 84 T CA -0.350 61.726 62.100 -0.041 0.000 0.954 84 T CB 1.379 70.240 68.868 -0.012 0.000 0.934 84 T HN 0.548 nan 8.240 nan 0.000 0.440 85 G N 2.140 110.885 108.800 -0.091 0.000 2.539 85 G HA2 0.450 4.416 3.960 0.009 0.000 0.138 85 G HA3 0.450 4.416 3.960 0.009 0.000 0.138 85 G C -1.523 173.365 174.900 -0.020 0.000 1.148 85 G CA -0.662 44.395 45.100 -0.072 0.000 1.057 85 G HN 0.937 nan 8.290 nan 0.000 0.511 86 H N -1.027 118.031 119.070 -0.021 0.000 3.042 86 H HA 0.643 5.204 4.556 0.009 0.000 0.346 86 H C -1.680 173.660 175.328 0.021 0.000 1.294 86 H CA -0.894 55.151 56.048 -0.005 0.000 1.141 86 H CB 1.361 31.127 29.762 0.005 0.000 1.872 86 H HN 0.543 nan 8.280 nan 0.000 0.541 87 I N 1.955 122.646 120.570 0.202 0.000 2.377 87 I HA 0.216 4.391 4.170 0.009 0.000 0.293 87 I C -1.053 175.249 176.117 0.307 0.000 0.987 87 I CA -0.957 60.459 61.300 0.193 0.000 1.185 87 I CB 1.456 39.592 38.000 0.226 0.000 1.341 87 I HN 0.458 nan 8.210 nan 0.000 0.455 88 Y N 8.303 128.621 120.300 0.029 0.000 2.335 88 Y HA 0.657 5.212 4.550 0.009 0.000 0.338 88 Y C -1.252 174.766 175.900 0.197 0.000 0.977 88 Y CA -1.107 56.980 58.100 -0.021 0.000 1.114 88 Y CB 1.110 39.352 38.460 -0.364 0.000 1.182 88 Y HN 0.423 nan 8.280 nan 0.000 0.463 89 F N 3.831 123.483 119.950 -0.496 0.000 2.591 89 F HA 0.698 5.229 4.527 0.008 0.000 0.309 89 F C -1.520 174.136 175.800 -0.240 0.000 1.098 89 F CA -1.029 56.870 58.000 -0.168 0.000 0.937 89 F CB 1.426 40.525 39.000 0.166 0.000 1.250 89 F HN 0.571 nan 8.300 nan 0.000 0.447 90 Q N 1.625 121.519 119.800 0.157 0.000 2.501 90 Q HA 0.859 5.204 4.340 0.009 0.000 0.288 90 Q C -2.368 173.772 176.000 0.233 0.000 1.051 90 Q CA -1.351 54.539 55.803 0.144 0.000 0.788 90 Q CB 2.949 31.803 28.738 0.194 0.000 1.469 90 Q HN 0.871 nan 8.270 nan 0.000 0.416 91 V N 1.255 121.263 119.914 0.157 0.000 2.733 91 V HA 0.675 4.801 4.120 0.009 0.000 0.306 91 V C -0.935 175.209 176.094 0.084 0.000 1.084 91 V CA 0.250 62.622 62.300 0.120 0.000 0.905 91 V CB 2.141 33.993 31.823 0.049 0.000 1.010 91 V HN 1.060 nan 8.190 nan 0.000 0.424 92 T N 2.764 117.370 114.554 0.086 0.000 2.949 92 T HA 0.449 4.804 4.350 0.009 0.000 0.287 92 T C 0.900 175.612 174.700 0.020 0.000 1.034 92 T CA -0.417 61.724 62.100 0.069 0.000 1.018 92 T CB 1.607 70.538 68.868 0.105 0.000 1.135 92 T HN 0.681 nan 8.240 nan 0.000 0.532 93 R N -0.027 120.471 120.500 -0.004 0.000 2.237 93 R HA 0.294 4.639 4.340 0.009 0.000 0.219 93 R C 1.106 177.392 176.300 -0.022 0.000 1.080 93 R CA 1.196 57.260 56.100 -0.061 0.000 0.995 93 R CB -0.815 29.411 30.300 -0.123 0.000 0.875 93 R HN 1.119 nan 8.270 nan 0.000 0.462 94 G N -1.335 107.484 108.800 0.031 0.000 2.384 94 G HA2 -0.176 3.789 3.960 0.009 0.000 0.668 94 G HA3 -0.176 3.789 3.960 0.009 0.000 0.668 94 G C -1.023 173.921 174.900 0.073 0.000 1.280 94 G CA -0.559 44.571 45.100 0.049 0.000 0.992 94 G HN 0.094 nan 8.290 nan 0.000 0.512 95 T N 0.578 115.176 114.554 0.074 0.000 2.767 95 T HA 0.711 5.066 4.350 0.009 0.000 0.288 95 T C 0.076 174.819 174.700 0.072 0.000 0.963 95 T CA 0.588 62.737 62.100 0.082 0.000 1.019 95 T CB 1.317 70.233 68.868 0.080 0.000 0.923 95 T HN 1.340 nan 8.240 nan 0.000 0.468 96 S N 2.862 118.614 115.700 0.087 0.000 2.552 96 S HA 0.502 4.977 4.470 0.009 0.000 0.272 96 S C -2.945 171.712 174.600 0.096 0.000 1.150 96 S CA -1.292 56.956 58.200 0.080 0.000 0.849 96 S CB 1.193 64.438 63.200 0.075 0.000 1.113 96 S HN 0.313 nan 8.310 nan 0.000 0.458 97 P HA 0.082 nan 4.420 nan 0.000 0.260 97 P C -0.630 176.738 177.300 0.113 0.000 1.172 97 P CA 0.102 63.251 63.100 0.082 0.000 0.760 97 P CB 0.154 31.894 31.700 0.066 0.000 0.773 98 R N 2.933 123.507 120.500 0.123 0.000 2.485 98 R HA 0.268 4.614 4.340 0.009 0.000 0.304 98 R C -0.604 175.816 176.300 0.201 0.000 0.934 98 R CA 0.611 56.821 56.100 0.183 0.000 1.102 98 R CB -0.423 29.936 30.300 0.099 0.000 0.906 98 R HN 0.573 nan 8.270 nan 0.000 0.407 99 A N 3.735 126.713 122.820 0.264 0.000 2.573 99 A HA 0.209 4.535 4.320 0.009 0.000 0.299 99 A C -0.683 176.901 177.584 -0.001 0.000 1.060 99 A CA -0.806 51.339 52.037 0.180 0.000 0.736 99 A CB 0.835 19.905 19.000 0.116 0.000 1.280 99 A HN 0.921 nan 8.150 nan 0.000 0.401 100 H N 1.169 120.212 119.070 -0.045 0.000 2.319 100 H HA -0.126 4.435 4.556 0.008 0.000 0.299 100 H C 1.718 176.890 175.328 -0.261 0.000 1.092 100 H CA 2.435 58.311 56.048 -0.287 0.000 1.302 100 H CB 0.148 29.856 29.762 -0.090 0.000 1.373 100 H HN 0.760 nan 8.280 nan 0.000 0.497 101 Q N 1.151 120.951 119.800 0.000 0.000 2.454 101 Q HA -0.044 4.301 4.340 0.009 0.000 0.247 101 Q C -0.361 175.694 176.000 0.091 0.000 1.028 101 Q CA -0.252 55.527 55.803 -0.041 0.000 0.910 101 Q CB 0.274 28.977 28.738 -0.059 0.000 1.276 101 Q HN 0.142 nan 8.270 nan 0.000 0.489 102 F N 0.894 120.807 119.950 -0.062 0.000 2.595 102 F HA 0.181 4.711 4.527 0.004 0.000 0.359 102 F C -1.578 174.206 175.800 -0.027 0.000 1.147 102 F CA -2.143 55.827 58.000 -0.050 0.000 1.341 102 F CB -1.153 37.830 39.000 -0.030 0.000 1.104 102 F HN 0.392 nan 8.300 nan 0.000 0.603 103 P HA 0.016 nan 4.420 nan 0.000 0.263 103 P C 0.639 177.997 177.300 0.097 0.000 1.195 103 P CA 0.221 63.380 63.100 0.097 0.000 0.762 103 P CB 0.586 32.321 31.700 0.058 0.000 0.799 104 E N 3.281 123.525 120.200 0.074 0.000 2.048 104 E HA -0.204 4.151 4.350 0.009 0.000 0.202 104 E C 0.225 176.857 176.600 0.053 0.000 1.021 104 E CA 1.679 58.114 56.400 0.059 0.000 0.825 104 E CB -0.190 29.536 29.700 0.043 0.000 0.756 104 E HN 0.393 nan 8.360 nan 0.000 0.454 105 N N 0.607 119.333 118.700 0.043 0.000 2.437 105 N HA 0.106 4.851 4.740 0.009 0.000 0.259 105 N C -1.273 174.255 175.510 0.030 0.000 0.983 105 N CA -0.029 53.041 53.050 0.034 0.000 0.937 105 N CB 1.518 40.022 38.487 0.027 0.000 1.122 105 N HN -0.023 nan 8.380 nan 0.000 0.499 106 T N 1.445 116.014 114.554 0.025 0.000 2.704 106 T HA 0.029 4.385 4.350 0.009 0.000 0.271 106 T C 1.087 175.788 174.700 0.001 0.000 1.000 106 T CA -0.014 62.091 62.100 0.008 0.000 1.216 106 T CB -0.414 68.455 68.868 0.000 0.000 0.961 106 T HN 0.281 nan 8.240 nan 0.000 0.515 107 V N 1.519 121.432 119.914 -0.002 0.000 3.036 107 V HA 0.554 4.679 4.120 0.009 0.000 0.308 107 V C 0.326 176.411 176.094 -0.015 0.000 1.070 107 V CA -1.307 60.993 62.300 0.000 0.000 1.056 107 V CB 0.952 32.783 31.823 0.014 0.000 1.084 107 V HN 0.449 nan 8.190 nan 0.000 0.471 108 K N 2.455 122.847 120.400 -0.012 0.000 2.322 108 K HA 0.422 4.748 4.320 0.009 0.000 0.283 108 K C -2.463 174.122 176.600 -0.024 0.000 1.042 108 K CA -1.585 54.686 56.287 -0.026 0.000 0.958 108 K CB 0.867 33.352 32.500 -0.025 0.000 0.984 108 K HN 0.576 nan 8.250 nan 0.000 0.473 109 P HA 0.046 nan 4.420 nan 0.000 0.269 109 P C -0.616 176.687 177.300 0.005 0.000 1.209 109 P CA -0.299 62.780 63.100 -0.036 0.000 0.776 109 P CB 0.572 32.222 31.700 -0.084 0.000 0.876 110 V N 4.736 124.685 119.914 0.060 0.000 2.370 110 V HA 0.316 4.441 4.120 0.009 0.000 0.283 110 V C 0.355 176.555 176.094 0.176 0.000 1.023 110 V CA -0.309 62.070 62.300 0.132 0.000 0.857 110 V CB 0.703 32.633 31.823 0.177 0.000 0.985 110 V HN 0.380 nan 8.190 nan 0.000 0.443 111 I N 6.036 126.737 120.570 0.218 0.000 2.377 111 I HA 0.515 4.690 4.170 0.009 0.000 0.293 111 I C -0.696 175.639 176.117 0.363 0.000 0.987 111 I CA -0.445 61.023 61.300 0.280 0.000 1.185 111 I CB 1.616 39.781 38.000 0.275 0.000 1.341 111 I HN 0.314 nan 8.210 nan 0.000 0.455 112 I N 4.471 125.260 120.570 0.365 0.000 2.569 112 I HA 0.610 4.785 4.170 0.009 0.000 0.290 112 I C 0.035 176.416 176.117 0.439 0.000 1.088 112 I CA -0.269 61.260 61.300 0.381 0.000 1.047 112 I CB 1.822 40.022 38.000 0.334 0.000 1.237 112 I HN 0.688 nan 8.210 nan 0.000 0.421 113 G N 5.843 114.901 108.800 0.429 0.000 2.719 113 G HA2 0.723 4.688 3.960 0.009 0.000 0.298 113 G HA3 0.723 4.688 3.960 0.009 0.000 0.298 113 G C -1.955 173.230 174.900 0.475 0.000 1.411 113 G CA -0.416 44.953 45.100 0.449 0.000 0.991 113 G HN 0.561 nan 8.290 nan 0.000 0.509 114 Y N -1.220 119.255 120.300 0.290 0.000 2.689 114 Y HA 0.837 5.392 4.550 0.008 0.000 0.333 114 Y C -0.077 175.930 175.900 0.179 0.000 1.208 114 Y CA -0.991 57.225 58.100 0.194 0.000 1.055 114 Y CB 1.007 39.552 38.460 0.142 0.000 1.304 114 Y HN 0.819 nan 8.280 nan 0.000 0.455 115 T N -0.335 114.349 114.554 0.217 0.000 2.948 115 T HA 0.781 5.136 4.350 0.009 0.000 0.285 115 T C -1.022 173.682 174.700 0.007 0.000 1.019 115 T CA -0.787 61.335 62.100 0.038 0.000 1.013 115 T CB 1.915 70.806 68.868 0.038 0.000 1.117 115 T HN 0.880 nan 8.240 nan 0.000 0.533 116 K N 0.782 121.061 120.400 -0.203 0.000 2.606 116 K HA 0.362 4.687 4.320 0.009 0.000 0.259 116 K C -1.421 175.023 176.600 -0.260 0.000 1.001 116 K CA -0.313 55.835 56.287 -0.231 0.000 0.881 116 K CB 1.742 34.033 32.500 -0.349 0.000 1.288 116 K HN 0.779 nan 8.250 nan 0.000 0.452 117 E N 3.193 123.330 120.200 -0.104 0.000 2.299 117 E HA 0.205 4.561 4.350 0.009 0.000 0.272 117 E C -0.993 175.585 176.600 -0.036 0.000 1.043 117 E CA 0.346 56.709 56.400 -0.062 0.000 0.895 117 E CB 0.378 30.065 29.700 -0.022 0.000 1.011 117 E HN 0.548 nan 8.360 nan 0.000 0.432 118 N N 5.607 124.298 118.700 -0.015 0.000 2.537 118 N HA 0.227 4.972 4.740 0.009 0.000 0.281 118 N C -2.896 172.637 175.510 0.039 0.000 1.097 118 N CA -1.557 51.519 53.050 0.043 0.000 0.964 118 N CB 1.617 40.180 38.487 0.126 0.000 1.588 118 N HN 0.313 nan 8.380 nan 0.000 0.511 119 P HA 0.163 nan 4.420 nan 0.000 0.273 119 P C -0.648 176.682 177.300 0.051 0.000 1.250 119 P CA -0.201 62.921 63.100 0.038 0.000 0.793 119 P CB 1.279 33.002 31.700 0.039 0.000 1.011 120 R N 1.326 121.861 120.500 0.059 0.000 2.543 120 R HA 0.181 4.526 4.340 0.009 0.000 0.277 120 R C -1.521 174.820 176.300 0.068 0.000 1.074 120 R CA -1.319 54.832 56.100 0.084 0.000 1.076 120 R CB -0.405 29.973 30.300 0.131 0.000 0.993 120 R HN 0.426 nan 8.270 nan 0.000 0.459 121 P HA 0.005 nan 4.420 nan 0.000 0.241 121 P C 0.493 177.796 177.300 0.005 0.000 1.760 121 P CA 0.179 63.299 63.100 0.034 0.000 1.081 121 P CB 0.044 31.762 31.700 0.031 0.000 1.975 122 L N 0.644 121.875 121.223 0.014 0.000 1.978 122 L HA -0.240 4.105 4.340 0.009 0.000 0.218 122 L C 2.654 179.512 176.870 -0.019 0.000 1.075 122 L CA 1.938 56.780 54.840 0.004 0.000 0.767 122 L CB -0.934 41.131 42.059 0.010 0.000 0.890 122 L HN 0.261 nan 8.230 nan 0.000 0.434 123 E N 0.300 120.484 120.200 -0.025 0.000 2.058 123 E HA -0.251 4.105 4.350 0.009 0.000 0.194 123 E C 1.976 178.535 176.600 -0.069 0.000 0.997 123 E CA 1.624 58.001 56.400 -0.040 0.000 0.801 123 E CB 0.053 29.733 29.700 -0.034 0.000 0.746 123 E HN 0.451 nan 8.360 nan 0.000 0.450 124 N N 0.600 119.236 118.700 -0.107 0.000 2.166 124 N HA -0.145 4.600 4.740 0.009 0.000 0.186 124 N C 1.996 177.428 175.510 -0.130 0.000 1.019 124 N CA 0.888 53.832 53.050 -0.178 0.000 0.856 124 N CB -0.341 37.947 38.487 -0.332 0.000 0.993 124 N HN 0.246 nan 8.380 nan 0.000 0.426 125 L N 0.555 121.724 121.223 -0.090 0.000 2.131 125 L HA -0.112 4.233 4.340 0.009 0.000 0.210 125 L C 2.303 179.135 176.870 -0.064 0.000 1.092 125 L CA 1.210 56.007 54.840 -0.072 0.000 0.759 125 L CB -0.240 41.794 42.059 -0.043 0.000 0.903 125 L HN 0.274 nan 8.230 nan 0.000 0.435 126 E N 0.192 120.360 120.200 -0.053 0.000 2.162 126 E HA -0.092 4.264 4.350 0.009 0.000 0.193 126 E C 2.010 178.586 176.600 -0.040 0.000 0.953 126 E CA 0.285 56.660 56.400 -0.043 0.000 0.849 126 E CB 0.337 30.017 29.700 -0.032 0.000 0.810 126 E HN 0.350 nan 8.360 nan 0.000 0.470 127 K N -0.046 120.328 120.400 -0.044 0.000 2.262 127 K HA 0.182 4.507 4.320 0.009 0.000 0.200 127 K C 0.673 177.250 176.600 -0.038 0.000 1.049 127 K CA 0.490 56.754 56.287 -0.038 0.000 0.979 127 K CB 0.739 33.217 32.500 -0.038 0.000 0.773 127 K HN 0.234 nan 8.250 nan 0.000 0.474 128 G N 1.126 109.892 108.800 -0.056 0.000 2.756 128 G HA2 -0.159 3.806 3.960 0.009 0.000 0.678 128 G HA3 -0.159 3.806 3.960 0.009 0.000 0.678 128 G C -0.525 174.333 174.900 -0.070 0.000 1.349 128 G CA -0.497 44.573 45.100 -0.049 0.000 0.847 128 G HN 0.284 nan 8.290 nan 0.000 0.548 129 V N -3.395 116.487 119.914 -0.054 0.000 3.167 129 V HA 0.953 5.078 4.120 0.009 0.000 0.310 129 V C -0.011 176.094 176.094 0.020 0.000 1.207 129 V CA -1.229 61.046 62.300 -0.042 0.000 1.059 129 V CB 1.904 33.662 31.823 -0.108 0.000 1.079 129 V HN 1.018 nan 8.190 nan 0.000 0.446 130 K N 1.018 121.444 120.400 0.043 0.000 2.130 130 K HA 0.866 5.192 4.320 0.009 0.000 0.268 130 K C -0.280 176.357 176.600 0.062 0.000 0.983 130 K CA 0.049 56.358 56.287 0.035 0.000 0.893 130 K CB 1.813 34.328 32.500 0.024 0.000 1.066 130 K HN 1.153 nan 8.250 nan 0.000 0.450 131 A N 1.101 123.925 122.820 0.007 0.000 2.435 131 A HA 0.740 5.065 4.320 0.009 0.000 0.296 131 A C -0.994 176.536 177.584 -0.089 0.000 1.147 131 A CA -0.616 51.414 52.037 -0.012 0.000 0.775 131 A CB 2.105 21.085 19.000 -0.032 0.000 1.340 131 A HN 0.535 nan 8.150 nan 0.000 0.427 132 T N -0.168 114.336 114.554 -0.083 0.000 2.933 132 T HA 0.589 4.944 4.350 0.009 0.000 0.305 132 T C -1.573 173.116 174.700 -0.019 0.000 1.092 132 T CA -0.308 61.745 62.100 -0.078 0.000 1.008 132 T CB 0.175 69.053 68.868 0.017 0.000 1.102 132 T HN 0.342 nan 8.240 nan 0.000 0.469 133 F N 3.474 123.480 119.950 0.094 0.000 2.456 133 F HA 0.569 5.101 4.527 0.009 0.000 0.358 133 F C 0.349 176.260 175.800 0.186 0.000 1.095 133 F CA -0.423 57.676 58.000 0.165 0.000 1.216 133 F CB 1.065 40.130 39.000 0.108 0.000 1.125 133 F HN 0.207 nan 8.300 nan 0.000 0.549 134 V N 2.555 122.690 119.914 0.369 0.000 2.686 134 V HA 0.237 4.362 4.120 0.009 0.000 0.306 134 V C -0.422 175.520 176.094 -0.253 0.000 1.065 134 V CA -1.214 61.142 62.300 0.092 0.000 0.894 134 V CB 1.860 33.712 31.823 0.049 0.000 1.004 134 V HN 0.579 nan 8.190 nan 0.000 0.424 135 E N 2.850 122.825 120.200 -0.374 0.000 2.415 135 E HA 0.016 4.372 4.350 0.009 0.000 0.263 135 E C -0.235 176.189 176.600 -0.293 0.000 0.995 135 E CA 0.195 56.259 56.400 -0.559 0.000 0.915 135 E CB 0.545 30.091 29.700 -0.256 0.000 0.951 135 E HN 0.643 nan 8.360 nan 0.000 0.449 136 D N 4.319 124.554 120.400 -0.276 0.000 2.338 136 D HA 0.042 4.687 4.640 0.009 0.000 0.255 136 D C 0.451 176.705 176.300 -0.077 0.000 1.237 136 D CA -0.098 53.824 54.000 -0.129 0.000 0.883 136 D CB 0.188 40.924 40.800 -0.105 0.000 1.087 136 D HN 0.579 nan 8.370 nan 0.000 0.485 137 I N 0.610 121.154 120.570 -0.044 0.000 3.974 137 I HA 0.299 4.475 4.170 0.009 0.000 0.334 137 I C 0.531 176.662 176.117 0.023 0.000 1.437 137 I CA -0.734 60.557 61.300 -0.015 0.000 1.113 137 I CB 0.223 38.211 38.000 -0.020 0.000 1.063 137 I HN -0.099 nan 8.210 nan 0.000 0.400 138 R N 1.885 122.412 120.500 0.045 0.000 2.649 138 R HA 0.191 4.536 4.340 0.009 0.000 0.270 138 R C -0.054 176.378 176.300 0.219 0.000 1.105 138 R CA -0.637 55.535 56.100 0.120 0.000 1.193 138 R CB 0.292 30.677 30.300 0.140 0.000 1.120 138 R HN 0.448 nan 8.270 nan 0.000 0.561 139 W N 1.640 122.933 121.300 -0.012 0.000 1.902 139 W HA 0.037 4.702 4.660 0.007 0.000 0.360 139 W C -0.079 176.432 176.519 -0.013 0.000 1.414 139 W CA -0.641 56.700 57.345 -0.006 0.000 1.457 139 W CB -0.316 29.148 29.460 0.007 0.000 1.279 139 W HN 0.455 nan 8.180 nan 0.000 0.665 140 L N 1.806 122.972 121.223 -0.096 0.000 2.629 140 L HA 0.232 4.577 4.340 0.009 0.000 0.230 140 L C 1.337 177.877 176.870 -0.550 0.000 1.151 140 L CA 0.214 54.893 54.840 -0.269 0.000 0.924 140 L CB -0.541 41.431 42.059 -0.146 0.000 1.137 140 L HN 0.306 nan 8.230 nan 0.000 0.457 141 R N -0.893 118.893 120.500 -1.190 0.000 2.989 141 R HA 0.208 4.553 4.340 0.009 0.000 0.340 141 R C 0.537 176.438 176.300 -0.665 0.000 1.205 141 R CA -0.137 55.319 56.100 -1.074 0.000 1.235 141 R CB 0.429 29.854 30.300 -1.458 0.000 1.394 141 R HN 0.220 nan 8.270 nan 0.000 0.598 142 C N 1.294 120.402 119.300 -0.319 0.000 2.466 142 C HA -0.061 4.404 4.460 0.009 0.000 0.283 142 C C 2.059 177.033 174.990 -0.026 0.000 1.472 142 C CA 0.669 59.673 59.018 -0.022 0.000 1.765 142 C CB -0.748 26.985 27.740 -0.011 0.000 1.724 142 C HN 0.616 nan 8.230 nan 0.000 0.560 143 D N 0.632 120.976 120.400 -0.093 0.000 2.317 143 D HA -0.027 4.618 4.640 0.009 0.000 0.211 143 D C 0.574 176.852 176.300 -0.036 0.000 0.966 143 D CA 0.600 54.560 54.000 -0.066 0.000 0.876 143 D CB -0.062 40.688 40.800 -0.084 0.000 0.927 143 D HN 0.415 nan 8.370 nan 0.000 0.519 144 I N 1.041 121.610 120.570 -0.002 0.000 2.331 144 I HA 0.105 4.280 4.170 0.009 0.000 0.292 144 I C 0.712 176.892 176.117 0.106 0.000 0.998 144 I CA -0.672 60.663 61.300 0.059 0.000 1.267 144 I CB 1.502 39.584 38.000 0.138 0.000 1.386 144 I HN -0.297 nan 8.210 nan 0.000 0.476 145 K N 5.976 126.381 120.400 0.008 0.000 2.278 145 K HA 0.123 4.448 4.320 0.009 0.000 0.237 145 K C 0.260 176.883 176.600 0.039 0.000 1.229 145 K CA -0.204 56.039 56.287 -0.073 0.000 1.155 145 K CB 0.140 32.448 32.500 -0.321 0.000 1.590 145 K HN 0.767 nan 8.250 nan 0.000 0.290 146 S N 1.096 116.922 115.700 0.210 0.000 2.693 146 S HA 0.229 4.704 4.470 0.009 0.000 0.276 146 S C 1.026 175.797 174.600 0.286 0.000 1.192 146 S CA -0.828 57.515 58.200 0.239 0.000 0.994 146 S CB 0.890 64.216 63.200 0.209 0.000 1.012 146 S HN 0.484 nan 8.310 nan 0.000 0.550 147 L N 0.603 121.934 121.223 0.178 0.000 2.610 147 L HA 0.156 4.501 4.340 0.009 0.000 0.232 147 L C 0.866 177.725 176.870 -0.018 0.000 1.149 147 L CA 0.205 55.093 54.840 0.081 0.000 0.872 147 L CB -0.704 41.398 42.059 0.072 0.000 0.992 147 L HN 0.662 nan 8.230 nan 0.000 0.447 148 N N 1.309 119.962 118.700 -0.079 0.000 2.605 148 N HA 0.147 4.893 4.740 0.009 0.000 0.258 148 N C 0.157 175.575 175.510 -0.154 0.000 1.156 148 N CA -0.013 52.912 53.050 -0.209 0.000 1.008 148 N CB 0.518 38.707 38.487 -0.495 0.000 1.354 148 N HN 0.303 nan 8.380 nan 0.000 0.509 149 L N 2.329 123.495 121.223 -0.095 0.000 3.168 149 L HA 0.119 4.465 4.340 0.009 0.000 0.277 149 L C 1.467 178.296 176.870 -0.069 0.000 1.245 149 L CA -0.112 54.694 54.840 -0.056 0.000 1.035 149 L CB 0.331 42.371 42.059 -0.031 0.000 1.399 149 L HN 0.379 nan 8.230 nan 0.000 0.580 150 L N 0.750 121.920 121.223 -0.089 0.000 2.191 150 L HA 0.003 4.348 4.340 0.009 0.000 0.212 150 L C 2.172 179.005 176.870 -0.062 0.000 1.103 150 L CA 2.034 56.827 54.840 -0.079 0.000 0.769 150 L CB -0.687 41.321 42.059 -0.086 0.000 0.908 150 L HN 0.237 nan 8.230 nan 0.000 0.438 151 G N -1.240 107.527 108.800 -0.055 0.000 2.404 151 G HA2 -0.204 3.761 3.960 0.009 0.000 0.215 151 G HA3 -0.204 3.761 3.960 0.009 0.000 0.215 151 G C 1.590 176.471 174.900 -0.033 0.000 1.174 151 G CA 0.653 45.731 45.100 -0.036 0.000 0.780 151 G HN 0.574 nan 8.290 nan 0.000 0.537 152 A N 0.044 122.847 122.820 -0.027 0.000 1.969 152 A HA 0.147 4.472 4.320 0.009 0.000 0.218 152 A C 2.571 180.122 177.584 -0.055 0.000 1.169 152 A CA 1.606 53.627 52.037 -0.028 0.000 0.635 152 A CB -0.460 18.537 19.000 -0.005 0.000 0.810 152 A HN 0.236 nan 8.150 nan 0.000 0.445 153 V N 0.196 120.072 119.914 -0.062 0.000 2.261 153 V HA -0.259 3.866 4.120 0.009 0.000 0.246 153 V C 2.559 178.606 176.094 -0.079 0.000 1.047 153 V CA 2.045 64.297 62.300 -0.080 0.000 1.015 153 V CB -0.736 31.041 31.823 -0.076 0.000 0.642 153 V HN 0.594 nan 8.190 nan 0.000 0.446 154 L N -0.003 121.183 121.223 -0.061 0.000 2.083 154 L HA -0.137 4.209 4.340 0.009 0.000 0.209 154 L C 2.691 179.534 176.870 -0.046 0.000 1.083 154 L CA 1.495 56.306 54.840 -0.050 0.000 0.752 154 L CB -0.826 41.209 42.059 -0.040 0.000 0.899 154 L HN 0.360 nan 8.230 nan 0.000 0.433 155 A N 0.254 123.047 122.820 -0.046 0.000 1.898 155 A HA -0.225 4.100 4.320 0.009 0.000 0.216 155 A C 2.332 179.884 177.584 -0.052 0.000 1.181 155 A CA 1.857 53.872 52.037 -0.036 0.000 0.620 155 A CB -0.354 18.630 19.000 -0.028 0.000 0.819 155 A HN 0.224 nan 8.150 nan 0.000 0.442 156 K N -0.336 120.007 120.400 -0.095 0.000 2.057 156 K HA -0.182 4.143 4.320 0.009 0.000 0.206 156 K C 2.208 178.681 176.600 -0.213 0.000 1.050 156 K CA 1.828 58.010 56.287 -0.174 0.000 0.935 156 K CB -0.274 32.081 32.500 -0.241 0.000 0.715 156 K HN 0.403 nan 8.250 nan 0.000 0.439 157 Q N 1.154 120.861 119.800 -0.155 0.000 2.084 157 Q HA -0.192 4.153 4.340 0.009 0.000 0.202 157 Q C 1.885 177.873 176.000 -0.021 0.000 0.978 157 Q CA 2.248 57.990 55.803 -0.102 0.000 0.844 157 Q CB -0.281 28.415 28.738 -0.069 0.000 0.898 157 Q HN 0.539 nan 8.270 nan 0.000 0.426 158 E N -1.020 119.172 120.200 -0.013 0.000 2.110 158 E HA -0.198 4.157 4.350 0.009 0.000 0.193 158 E C 1.688 178.316 176.600 0.047 0.000 0.988 158 E CA 1.030 57.441 56.400 0.018 0.000 0.804 158 E CB -0.243 29.466 29.700 0.015 0.000 0.745 158 E HN 0.460 nan 8.360 nan 0.000 0.458 159 A N 0.547 123.397 122.820 0.050 0.000 1.855 159 A HA -0.197 4.128 4.320 0.009 0.000 0.215 159 A C 1.881 179.572 177.584 0.177 0.000 1.191 159 A CA 1.765 53.861 52.037 0.099 0.000 0.613 159 A CB -0.908 18.149 19.000 0.094 0.000 0.829 159 A HN 0.333 nan 8.150 nan 0.000 0.442 160 H N 0.015 119.080 119.070 -0.008 0.000 2.387 160 H HA -0.073 4.489 4.556 0.009 0.000 0.299 160 H C 1.961 177.293 175.328 0.008 0.000 1.099 160 H CA 1.662 57.710 56.048 0.000 0.000 1.315 160 H CB -0.281 29.476 29.762 -0.009 0.000 1.380 160 H HN 0.671 nan 8.280 nan 0.000 0.513 161 E N 0.224 120.502 120.200 0.130 0.000 2.268 161 E HA -0.106 4.249 4.350 0.009 0.000 0.195 161 E C 1.311 177.941 176.600 0.050 0.000 0.995 161 E CA 0.739 57.181 56.400 0.071 0.000 0.836 161 E CB 0.098 29.829 29.700 0.051 0.000 0.763 161 E HN 0.418 nan 8.360 nan 0.000 0.491 162 K N -0.465 119.968 120.400 0.056 0.000 2.417 162 K HA 0.106 4.432 4.320 0.009 0.000 0.196 162 K C 0.693 177.312 176.600 0.031 0.000 1.023 162 K CA 0.396 56.707 56.287 0.040 0.000 1.122 162 K CB 0.869 33.394 32.500 0.043 0.000 0.850 162 K HN 0.177 nan 8.250 nan 0.000 0.521 163 G N 1.440 110.255 108.800 0.026 0.000 2.176 163 G HA2 -0.272 3.693 3.960 0.009 0.000 0.252 163 G HA3 -0.272 3.693 3.960 0.009 0.000 0.252 163 G C 0.025 174.932 174.900 0.012 0.000 1.024 163 G CA -0.106 44.994 45.100 0.000 0.000 0.755 163 G HN 0.338 nan 8.290 nan 0.000 0.507 164 C N -1.195 118.130 119.300 0.042 0.000 2.391 164 C HA 0.582 5.047 4.460 0.009 0.000 0.339 164 C C 1.489 176.560 174.990 0.135 0.000 1.205 164 C CA -0.272 58.795 59.018 0.082 0.000 1.937 164 C CB 1.118 28.903 27.740 0.075 0.000 2.341 164 C HN 0.436 nan 8.230 nan 0.000 0.516 165 Y N 1.174 121.495 120.300 0.035 0.000 2.337 165 Y HA 0.087 4.642 4.550 0.009 0.000 0.293 165 Y C 0.965 176.953 175.900 0.147 0.000 1.123 165 Y CA 1.745 59.889 58.100 0.073 0.000 1.201 165 Y CB 0.170 38.657 38.460 0.045 0.000 1.011 165 Y HN 0.784 nan 8.280 nan 0.000 0.545 166 E N -0.056 120.210 120.200 0.111 0.000 2.366 166 E HA 0.595 4.951 4.350 0.009 0.000 0.278 166 E C -1.671 174.960 176.600 0.051 0.000 0.923 166 E CA -0.659 55.754 56.400 0.022 0.000 0.761 166 E CB 1.658 31.407 29.700 0.082 0.000 1.231 166 E HN 0.150 nan 8.360 nan 0.000 0.443 167 A N 4.610 127.446 122.820 0.028 0.000 2.252 167 A HA 0.576 4.901 4.320 0.009 0.000 0.309 167 A C -0.406 177.221 177.584 0.072 0.000 1.285 167 A CA -0.548 51.516 52.037 0.046 0.000 0.900 167 A CB 0.031 19.048 19.000 0.027 0.000 1.157 167 A HN 0.617 nan 8.150 nan 0.000 0.536 168 I N 4.360 124.997 120.570 0.112 0.000 2.291 168 I HA 0.137 4.312 4.170 0.009 0.000 0.292 168 I C -0.249 176.032 176.117 0.274 0.000 1.064 168 I CA -0.063 61.346 61.300 0.181 0.000 1.269 168 I CB 0.647 38.765 38.000 0.197 0.000 1.418 168 I HN 0.540 nan 8.210 nan 0.000 0.485 169 L N 7.247 128.556 121.223 0.143 0.000 2.417 169 L HA 0.310 4.655 4.340 0.009 0.000 0.268 169 L C -0.304 176.624 176.870 0.096 0.000 1.158 169 L CA -0.402 54.475 54.840 0.061 0.000 0.819 169 L CB 0.355 42.404 42.059 -0.016 0.000 1.112 169 L HN 0.649 nan 8.230 nan 0.000 0.458 170 H N 0.026 119.096 119.070 -0.000 0.000 2.954 170 H HA 0.589 5.151 4.556 0.009 0.000 0.361 170 H C -1.169 174.129 175.328 -0.050 0.000 1.122 170 H CA -1.024 54.992 56.048 -0.054 0.000 1.217 170 H CB 1.199 30.889 29.762 -0.119 0.000 1.776 170 H HN 0.435 nan 8.280 nan 0.000 0.533 171 R N 2.463 122.981 120.500 0.030 0.000 2.393 171 R HA 0.295 4.641 4.340 0.009 0.000 0.315 171 R C -0.482 175.846 176.300 0.047 0.000 0.952 171 R CA -0.633 55.470 56.100 0.006 0.000 0.842 171 R CB 0.481 30.770 30.300 -0.019 0.000 1.163 171 R HN 0.959 nan 8.270 nan 0.000 0.450 172 N N 2.852 121.585 118.700 0.055 0.000 2.754 172 N HA -0.264 4.481 4.740 0.009 0.000 0.248 172 N C -0.329 175.209 175.510 0.046 0.000 1.093 172 N CA 1.366 54.442 53.050 0.043 0.000 0.699 172 N CB -0.924 37.574 38.487 0.019 0.000 1.016 172 N HN 0.950 nan 8.380 nan 0.000 0.552 173 N N -2.094 116.661 118.700 0.092 0.000 2.863 173 N HA -0.172 4.573 4.740 0.009 0.000 0.245 173 N C -1.164 174.314 175.510 -0.053 0.000 1.001 173 N CA 1.959 54.997 53.050 -0.021 0.000 0.901 173 N CB -0.956 37.523 38.487 -0.014 0.000 1.124 173 N HN 0.432 nan 8.380 nan 0.000 0.582 174 T N 0.525 115.085 114.554 0.010 0.000 2.743 174 T HA 0.453 4.808 4.350 0.009 0.000 0.292 174 T C 0.211 174.901 174.700 -0.016 0.000 0.972 174 T CA -0.484 61.607 62.100 -0.015 0.000 0.967 174 T CB 1.523 70.394 68.868 0.004 0.000 0.926 174 T HN 0.078 nan 8.240 nan 0.000 0.459 175 V N 5.113 124.966 119.914 -0.102 0.000 2.540 175 V HA 0.064 4.190 4.120 0.009 0.000 0.297 175 V C 1.664 177.651 176.094 -0.178 0.000 1.024 175 V CA 0.611 62.837 62.300 -0.122 0.000 1.105 175 V CB 0.237 31.917 31.823 -0.239 0.000 0.938 175 V HN 1.153 nan 8.190 nan 0.000 0.482 176 T N 2.435 116.900 114.554 -0.148 0.000 3.395 176 T HA 0.292 4.648 4.350 0.009 0.000 0.230 176 T C 0.320 174.858 174.700 -0.271 0.000 0.958 176 T CA 0.375 62.285 62.100 -0.316 0.000 1.377 176 T CB 0.276 68.964 68.868 -0.300 0.000 1.124 176 T HN 0.787 nan 8.240 nan 0.000 0.425 177 E N -0.098 120.012 120.200 -0.150 0.000 2.456 177 E HA 0.589 4.944 4.350 0.009 0.000 0.278 177 E C -0.523 176.074 176.600 -0.005 0.000 1.034 177 E CA -1.373 54.980 56.400 -0.078 0.000 0.846 177 E CB 0.778 30.428 29.700 -0.083 0.000 1.460 177 E HN 0.473 nan 8.360 nan 0.000 0.463 178 G N -0.270 108.549 108.800 0.032 0.000 2.528 178 G HA2 0.286 4.251 3.960 0.009 0.000 0.289 178 G HA3 0.286 4.251 3.960 0.009 0.000 0.289 178 G C 0.816 175.733 174.900 0.028 0.000 1.192 178 G CA -0.062 45.068 45.100 0.049 0.000 0.921 178 G HN 0.574 nan 8.290 nan 0.000 0.512 179 S N -1.378 114.331 115.700 0.015 0.000 2.419 179 S HA -0.123 4.353 4.470 0.009 0.000 0.235 179 S C 1.464 176.070 174.600 0.011 0.000 1.019 179 S CA 1.608 59.808 58.200 -0.000 0.000 0.982 179 S CB -0.167 63.015 63.200 -0.029 0.000 0.789 179 S HN 1.439 nan 8.310 nan 0.000 0.490 180 S N -0.346 115.365 115.700 0.018 0.000 2.924 180 S HA 0.538 5.014 4.470 0.009 0.000 0.244 180 S C -0.231 174.410 174.600 0.069 0.000 0.842 180 S CA -0.046 58.179 58.200 0.042 0.000 1.086 180 S CB -0.059 63.152 63.200 0.019 0.000 1.295 180 S HN 0.940 nan 8.310 nan 0.000 0.500 181 S N 0.389 116.136 115.700 0.078 0.000 2.636 181 S HA 0.611 5.086 4.470 0.009 0.000 0.268 181 S C -1.531 173.134 174.600 0.109 0.000 1.159 181 S CA -0.982 57.289 58.200 0.118 0.000 0.815 181 S CB 0.409 63.702 63.200 0.154 0.000 1.130 181 S HN 0.332 nan 8.310 nan 0.000 0.471 182 N N -0.609 118.187 118.700 0.159 0.000 2.466 182 N HA 0.695 5.440 4.740 0.009 0.000 0.294 182 N C -1.410 174.206 175.510 0.177 0.000 1.129 182 N CA -0.732 52.392 53.050 0.123 0.000 0.931 182 N CB 1.769 40.348 38.487 0.154 0.000 1.193 182 N HN 0.523 nan 8.380 nan 0.000 0.500 183 V N 2.239 122.175 119.914 0.037 0.000 2.459 183 V HA 0.500 4.626 4.120 0.009 0.000 0.295 183 V C -0.928 175.148 176.094 -0.030 0.000 1.029 183 V CA -0.531 61.820 62.300 0.085 0.000 0.874 183 V CB 0.401 32.277 31.823 0.088 0.000 0.985 183 V HN 0.500 nan 8.190 nan 0.000 0.438 184 F N 1.821 121.661 119.950 -0.184 0.000 2.546 184 F HA 0.862 5.394 4.527 0.009 0.000 0.320 184 F C 0.676 176.309 175.800 -0.278 0.000 1.076 184 F CA -0.567 57.236 58.000 -0.329 0.000 0.928 184 F CB 2.422 40.778 39.000 -1.075 0.000 1.189 184 F HN 0.595 nan 8.300 nan 0.000 0.465 185 G N 2.129 110.941 108.800 0.020 0.000 2.620 185 G HA2 0.750 4.715 3.960 0.009 0.000 0.301 185 G HA3 0.750 4.715 3.960 0.009 0.000 0.301 185 G C -1.724 173.180 174.900 0.006 0.000 1.347 185 G CA -0.623 44.376 45.100 -0.169 0.000 0.971 185 G HN 0.536 nan 8.290 nan 0.000 0.488 186 I N 0.680 121.271 120.570 0.036 0.000 2.545 186 I HA 0.570 4.746 4.170 0.009 0.000 0.292 186 I C -0.348 175.817 176.117 0.080 0.000 1.040 186 I CA -0.755 60.597 61.300 0.087 0.000 1.068 186 I CB 2.600 40.681 38.000 0.134 0.000 1.251 186 I HN 0.331 nan 8.210 nan 0.000 0.424 187 K N 4.857 125.321 120.400 0.107 0.000 2.565 187 K HA 0.249 4.575 4.320 0.009 0.000 0.251 187 K C -1.340 175.310 176.600 0.083 0.000 0.956 187 K CA -0.470 55.876 56.287 0.097 0.000 0.809 187 K CB 1.188 33.732 32.500 0.072 0.000 1.267 187 K HN 0.607 nan 8.250 nan 0.000 0.438 188 D N 2.879 123.321 120.400 0.070 0.000 2.772 188 D HA -0.182 4.464 4.640 0.009 0.000 0.233 188 D C 0.597 176.894 176.300 -0.006 0.000 1.143 188 D CA 1.991 56.027 54.000 0.060 0.000 0.700 188 D CB -1.295 39.538 40.800 0.056 0.000 1.076 188 D HN 1.092 nan 8.370 nan 0.000 0.430 189 G N -1.256 107.488 108.800 -0.094 0.000 2.155 189 G HA2 -0.299 3.666 3.960 0.009 0.000 0.257 189 G HA3 -0.299 3.666 3.960 0.009 0.000 0.257 189 G C 0.220 174.751 174.900 -0.616 0.000 0.983 189 G CA 0.407 45.209 45.100 -0.497 0.000 0.676 189 G HN 0.497 nan 8.290 nan 0.000 0.528 190 I N 0.022 120.364 120.570 -0.380 0.000 2.460 190 I HA 0.638 4.814 4.170 0.009 0.000 0.298 190 I C 0.066 175.897 176.117 -0.476 0.000 0.989 190 I CA -1.774 59.254 61.300 -0.452 0.000 1.173 190 I CB 1.482 39.206 38.000 -0.460 0.000 1.338 190 I HN 0.052 nan 8.210 nan 0.000 0.456 191 L N 6.966 127.904 121.223 -0.474 0.000 2.287 191 L HA 0.485 4.830 4.340 0.009 0.000 0.287 191 L C -1.326 175.359 176.870 -0.309 0.000 1.022 191 L CA -0.092 54.611 54.840 -0.229 0.000 0.814 191 L CB 0.721 42.764 42.059 -0.028 0.000 1.217 191 L HN 0.295 nan 8.230 nan 0.000 0.420 192 Y N 2.841 123.169 120.300 0.046 0.000 2.468 192 Y HA 0.777 5.333 4.550 0.009 0.000 0.342 192 Y C 0.378 176.355 175.900 0.130 0.000 1.021 192 Y CA -0.659 57.487 58.100 0.076 0.000 1.079 192 Y CB 2.398 40.883 38.460 0.042 0.000 1.226 192 Y HN 0.587 nan 8.280 nan 0.000 0.460 193 T N 1.155 115.835 114.554 0.211 0.000 3.047 193 T HA 0.106 4.461 4.350 0.009 0.000 0.340 193 T C -1.720 172.935 174.700 -0.075 0.000 1.421 193 T CA -0.715 61.328 62.100 -0.096 0.000 1.090 193 T CB 0.456 68.871 68.868 -0.755 0.000 1.292 193 T HN 0.761 nan 8.240 nan 0.000 0.480 194 H N 5.273 124.190 119.070 -0.255 0.000 3.094 194 H HA 0.164 4.726 4.556 0.009 0.000 0.320 194 H C -2.179 173.060 175.328 -0.148 0.000 1.000 194 H CA -0.454 55.468 56.048 -0.209 0.000 1.413 194 H CB 0.980 30.587 29.762 -0.257 0.000 1.405 194 H HN 0.355 nan 8.280 nan 0.000 0.586 195 P HA 0.028 nan 4.420 nan 0.000 0.269 195 P C -0.910 176.458 177.300 0.114 0.000 1.215 195 P CA -0.428 62.657 63.100 -0.024 0.000 0.780 195 P CB 0.451 32.084 31.700 -0.113 0.000 0.898 196 A N 2.704 125.550 122.820 0.043 0.000 2.906 196 A HA 0.158 4.483 4.320 0.009 0.000 0.289 196 A C 0.722 178.318 177.584 0.020 0.000 1.675 196 A CA -0.266 51.789 52.037 0.030 0.000 1.372 196 A CB -1.655 17.348 19.000 0.006 0.000 1.091 196 A HN 0.676 nan 8.150 nan 0.000 0.579 197 N N 0.591 119.318 118.700 0.044 0.000 3.124 197 N HA 0.135 4.881 4.740 0.009 0.000 0.350 197 N C 0.711 176.205 175.510 -0.027 0.000 1.411 197 N CA -0.388 52.669 53.050 0.012 0.000 0.729 197 N CB -0.060 38.446 38.487 0.032 0.000 1.379 197 N HN 0.239 nan 8.380 nan 0.000 0.599 198 N N -0.640 118.028 118.700 -0.053 0.000 2.550 198 N HA -0.082 4.663 4.740 0.009 0.000 0.186 198 N C 0.613 176.049 175.510 -0.124 0.000 1.110 198 N CA 0.715 53.699 53.050 -0.110 0.000 0.912 198 N CB -0.228 38.177 38.487 -0.137 0.000 0.968 198 N HN 0.415 nan 8.380 nan 0.000 0.448 199 M N 0.744 120.288 119.600 -0.093 0.000 2.506 199 M HA 0.250 4.736 4.480 0.009 0.000 0.260 199 M C 1.229 177.405 176.300 -0.207 0.000 1.104 199 M CA 0.414 55.626 55.300 -0.147 0.000 1.112 199 M CB -0.392 32.114 32.600 -0.157 0.000 1.401 199 M HN 0.258 nan 8.290 nan 0.000 0.473 200 I N -3.191 117.272 120.570 -0.179 0.000 3.264 200 I HA 0.617 4.792 4.170 0.009 0.000 0.315 200 I C -1.160 174.910 176.117 -0.079 0.000 1.154 200 I CA -1.464 59.742 61.300 -0.156 0.000 0.962 200 I CB 1.957 39.826 38.000 -0.218 0.000 1.265 200 I HN -0.171 nan 8.210 nan 0.000 0.463 201 L N 2.338 123.530 121.223 -0.052 0.000 2.275 201 L HA 0.437 4.782 4.340 0.009 0.000 0.288 201 L C 0.075 176.930 176.870 -0.026 0.000 1.046 201 L CA -0.126 54.695 54.840 -0.032 0.000 0.805 201 L CB 1.082 43.131 42.059 -0.016 0.000 1.193 201 L HN 0.685 nan 8.230 nan 0.000 0.426 202 K N 4.520 124.903 120.400 -0.027 0.000 2.110 202 K HA 0.313 4.638 4.320 0.009 0.000 0.260 202 K C 0.259 176.854 176.600 -0.008 0.000 1.126 202 K CA -0.107 56.172 56.287 -0.013 0.000 1.005 202 K CB -0.291 32.197 32.500 -0.019 0.000 1.336 202 K HN 0.930 nan 8.250 nan 0.000 0.369 203 G N 3.236 112.053 108.800 0.028 0.000 2.484 203 G HA2 -0.027 3.938 3.960 0.009 0.000 0.235 203 G HA3 -0.027 3.938 3.960 0.009 0.000 0.235 203 G C 0.998 175.919 174.900 0.035 0.000 1.282 203 G CA -0.676 44.453 45.100 0.048 0.000 0.857 203 G HN 0.547 nan 8.290 nan 0.000 0.571 204 I N 1.423 121.982 120.570 -0.018 0.000 2.406 204 I HA -0.085 4.090 4.170 0.009 0.000 0.249 204 I C 2.807 178.979 176.117 0.091 0.000 1.122 204 I CA 1.210 62.465 61.300 -0.075 0.000 1.431 204 I CB -1.347 36.437 38.000 -0.359 0.000 1.087 204 I HN 0.454 nan 8.210 nan 0.000 0.424 205 T N 0.796 115.468 114.554 0.196 0.000 2.821 205 T HA -0.154 4.202 4.350 0.009 0.000 0.267 205 T C 2.030 176.880 174.700 0.250 0.000 1.046 205 T CA 1.028 63.303 62.100 0.292 0.000 1.139 205 T CB -0.209 68.823 68.868 0.274 0.000 0.871 205 T HN 0.288 nan 8.240 nan 0.000 0.454 206 R N 1.290 121.952 120.500 0.271 0.000 2.083 206 R HA -0.165 4.180 4.340 0.009 0.000 0.237 206 R C 1.736 178.235 176.300 0.332 0.000 1.137 206 R CA 2.015 58.366 56.100 0.417 0.000 0.951 206 R CB -0.355 30.158 30.300 0.356 0.000 0.851 206 R HN 0.263 nan 8.270 nan 0.000 0.434 207 D N -0.024 120.497 120.400 0.202 0.000 2.144 207 D HA -0.115 4.531 4.640 0.009 0.000 0.199 207 D C 1.998 178.390 176.300 0.153 0.000 0.984 207 D CA 1.199 55.287 54.000 0.147 0.000 0.834 207 D CB -0.108 40.734 40.800 0.071 0.000 0.955 207 D HN 0.140 nan 8.370 nan 0.000 0.465 208 V N 0.795 120.817 119.914 0.180 0.000 2.427 208 V HA -0.178 3.947 4.120 0.009 0.000 0.248 208 V C 2.654 178.892 176.094 0.240 0.000 1.051 208 V CA 0.912 63.345 62.300 0.221 0.000 1.048 208 V CB -0.359 31.672 31.823 0.347 0.000 0.666 208 V HN 0.050 nan 8.190 nan 0.000 0.456 209 V N -0.176 119.864 119.914 0.210 0.000 2.358 209 V HA -0.221 3.905 4.120 0.009 0.000 0.246 209 V C 2.171 178.335 176.094 0.117 0.000 1.047 209 V CA 1.972 64.330 62.300 0.097 0.000 1.035 209 V CB -0.439 31.300 31.823 -0.140 0.000 0.658 209 V HN 0.443 nan 8.190 nan 0.000 0.452 210 I N 0.434 121.116 120.570 0.186 0.000 2.315 210 I HA -0.208 3.967 4.170 0.009 0.000 0.248 210 I C 2.600 178.793 176.117 0.127 0.000 1.117 210 I CA 1.362 62.777 61.300 0.191 0.000 1.404 210 I CB -0.484 37.645 38.000 0.215 0.000 1.071 210 I HN 0.295 nan 8.210 nan 0.000 0.419 211 A N -0.294 122.599 122.820 0.121 0.000 1.969 211 A HA -0.198 4.127 4.320 0.009 0.000 0.218 211 A C 2.412 180.052 177.584 0.094 0.000 1.169 211 A CA 1.438 53.532 52.037 0.095 0.000 0.635 211 A CB -1.048 18.006 19.000 0.090 0.000 0.810 211 A HN 0.517 nan 8.150 nan 0.000 0.445 212 C N -1.089 118.280 119.300 0.116 0.000 2.440 212 C HA 0.097 4.563 4.460 0.009 0.000 0.278 212 C C 3.297 178.345 174.990 0.096 0.000 1.295 212 C CA 0.680 59.765 59.018 0.111 0.000 1.738 212 C CB -1.220 26.603 27.740 0.139 0.000 1.987 212 C HN 0.704 nan 8.230 nan 0.000 0.492 213 A N 1.438 124.313 122.820 0.092 0.000 1.902 213 A HA -0.182 4.143 4.320 0.009 0.000 0.217 213 A C 1.887 179.507 177.584 0.060 0.000 1.181 213 A CA 1.993 54.077 52.037 0.077 0.000 0.623 213 A CB -0.593 18.446 19.000 0.065 0.000 0.818 213 A HN 0.639 nan 8.150 nan 0.000 0.443 214 N N 0.264 118.998 118.700 0.057 0.000 2.069 214 N HA -0.157 4.588 4.740 0.009 0.000 0.191 214 N C 1.578 177.118 175.510 0.050 0.000 1.031 214 N CA 1.734 54.811 53.050 0.044 0.000 0.852 214 N CB -0.550 37.962 38.487 0.043 0.000 1.018 214 N HN 0.682 nan 8.380 nan 0.000 0.423 215 E N 0.345 120.580 120.200 0.058 0.000 2.204 215 E HA -0.102 4.254 4.350 0.009 0.000 0.195 215 E C 1.474 178.113 176.600 0.065 0.000 0.990 215 E CA 0.730 57.163 56.400 0.056 0.000 0.821 215 E CB -0.147 29.586 29.700 0.055 0.000 0.750 215 E HN 0.602 nan 8.360 nan 0.000 0.477 216 I N -2.323 118.299 120.570 0.087 0.000 3.904 216 I HA 0.270 4.445 4.170 0.009 0.000 0.333 216 I C 0.021 176.221 176.117 0.137 0.000 1.361 216 I CA -0.268 61.101 61.300 0.116 0.000 1.116 216 I CB 0.115 38.210 38.000 0.158 0.000 1.028 216 I HN -0.114 nan 8.210 nan 0.000 0.398 217 N N 1.713 120.468 118.700 0.091 0.000 2.741 217 N HA -0.231 4.514 4.740 0.009 0.000 0.250 217 N C -0.078 175.464 175.510 0.052 0.000 1.115 217 N CA 1.002 54.095 53.050 0.072 0.000 0.724 217 N CB -0.924 37.613 38.487 0.083 0.000 1.090 217 N HN 0.738 nan 8.380 nan 0.000 0.558 218 M N 0.472 120.083 119.600 0.017 0.000 2.157 218 M HA 0.435 4.920 4.480 0.009 0.000 0.354 218 M C -2.283 173.930 176.300 -0.145 0.000 1.170 218 M CA -1.659 53.557 55.300 -0.140 0.000 1.060 218 M CB 1.116 33.592 32.600 -0.206 0.000 1.615 218 M HN -0.153 nan 8.290 nan 0.000 0.460 219 P HA 0.124 nan 4.420 nan 0.000 0.268 219 P C -1.385 175.795 177.300 -0.201 0.000 1.204 219 P CA -0.276 62.721 63.100 -0.171 0.000 0.768 219 P CB 0.617 32.203 31.700 -0.190 0.000 0.842 220 V N 4.942 124.773 119.914 -0.138 0.000 2.495 220 V HA 0.407 4.532 4.120 0.009 0.000 0.298 220 V C -0.060 175.954 176.094 -0.133 0.000 1.031 220 V CA -0.541 61.686 62.300 -0.121 0.000 0.871 220 V CB 1.939 33.752 31.823 -0.016 0.000 0.988 220 V HN 0.374 nan 8.190 nan 0.000 0.432 221 K N 3.449 123.737 120.400 -0.187 0.000 2.535 221 K HA 0.401 4.726 4.320 0.009 0.000 0.253 221 K C -0.347 176.267 176.600 0.024 0.000 0.953 221 K CA -0.271 55.962 56.287 -0.091 0.000 0.863 221 K CB 2.041 34.473 32.500 -0.113 0.000 1.111 221 K HN 0.679 nan 8.250 nan 0.000 0.431 222 E N 2.994 123.206 120.200 0.020 0.000 2.261 222 E HA 0.154 4.509 4.350 0.009 0.000 0.308 222 E C -0.358 176.242 176.600 -0.001 0.000 1.400 222 E CA -0.117 56.290 56.400 0.012 0.000 1.542 222 E CB -0.136 29.559 29.700 -0.008 0.000 1.369 222 E HN 0.311 nan 8.360 nan 0.000 0.493 223 I N 2.239 122.851 120.570 0.070 0.000 2.530 223 I HA 0.263 4.439 4.170 0.009 0.000 0.297 223 I C -2.153 173.974 176.117 0.017 0.000 1.011 223 I CA -2.631 58.685 61.300 0.027 0.000 1.107 223 I CB 1.719 39.780 38.000 0.101 0.000 1.285 223 I HN 0.064 nan 8.210 nan 0.000 0.436 224 P HA 0.289 nan 4.420 nan 0.000 0.277 224 P C -1.272 176.012 177.300 -0.027 0.000 1.240 224 P CA -0.128 62.852 63.100 -0.200 0.000 0.798 224 P CB 0.622 32.119 31.700 -0.338 0.000 0.979 225 F N -1.604 118.313 119.950 -0.055 0.000 2.577 225 F HA 0.639 5.171 4.527 0.009 0.000 0.318 225 F C 0.411 176.189 175.800 -0.036 0.000 1.065 225 F CA -1.104 56.849 58.000 -0.078 0.000 0.929 225 F CB 0.635 39.562 39.000 -0.122 0.000 1.237 225 F HN 0.292 nan 8.300 nan 0.000 0.468 226 T N -2.550 112.108 114.554 0.172 0.000 2.788 226 T HA 0.252 4.608 4.350 0.009 0.000 0.280 226 T C 1.290 176.038 174.700 0.080 0.000 0.984 226 T CA 0.209 62.354 62.100 0.076 0.000 0.972 226 T CB 1.046 69.967 68.868 0.088 0.000 1.039 226 T HN 0.951 nan 8.240 nan 0.000 0.530 227 T N -1.452 112.992 114.554 -0.182 0.000 2.788 227 T HA -0.175 4.180 4.350 0.009 0.000 0.268 227 T C 1.591 176.182 174.700 -0.182 0.000 1.044 227 T CA 1.600 63.402 62.100 -0.497 0.000 1.139 227 T CB -0.970 67.101 68.868 -1.328 0.000 0.867 227 T HN 0.791 nan 8.240 nan 0.000 0.454 228 H N 1.493 120.501 119.070 -0.103 0.000 2.353 228 H HA 0.087 4.648 4.556 0.009 0.000 0.300 228 H C 2.504 177.838 175.328 0.010 0.000 1.090 228 H CA 1.820 57.850 56.048 -0.030 0.000 1.327 228 H CB -0.179 29.555 29.762 -0.048 0.000 1.383 228 H HN 0.550 nan 8.280 nan 0.000 0.508 229 E N 0.131 120.417 120.200 0.144 0.000 2.107 229 E HA -0.079 4.277 4.350 0.009 0.000 0.191 229 E C 2.399 179.003 176.600 0.006 0.000 0.982 229 E CA 0.605 57.036 56.400 0.051 0.000 0.809 229 E CB -0.036 29.687 29.700 0.039 0.000 0.756 229 E HN 0.499 nan 8.360 nan 0.000 0.459 230 A N 1.307 124.219 122.820 0.154 0.000 1.933 230 A HA -0.137 4.188 4.320 0.009 0.000 0.218 230 A C 2.145 179.801 177.584 0.119 0.000 1.175 230 A CA 0.973 53.111 52.037 0.167 0.000 0.628 230 A CB -0.548 18.774 19.000 0.536 0.000 0.814 230 A HN 0.139 nan 8.150 nan 0.000 0.444 231 L N -1.118 120.200 121.223 0.159 0.000 2.376 231 L HA -0.081 4.264 4.340 0.009 0.000 0.219 231 L C 1.909 178.810 176.870 0.052 0.000 1.133 231 L CA 1.038 55.944 54.840 0.110 0.000 0.816 231 L CB -0.214 41.918 42.059 0.121 0.000 0.933 231 L HN 0.329 nan 8.230 nan 0.000 0.449 232 K N -0.912 119.504 120.400 0.028 0.000 2.374 232 K HA 0.174 4.499 4.320 0.009 0.000 0.196 232 K C 0.477 177.065 176.600 -0.021 0.000 1.023 232 K CA -0.220 56.071 56.287 0.006 0.000 1.103 232 K CB 0.354 32.857 32.500 0.005 0.000 0.848 232 K HN 0.147 nan 8.250 nan 0.000 0.528 233 M N 1.538 121.108 119.600 -0.049 0.000 2.245 233 M HA -0.037 4.449 4.480 0.009 0.000 0.330 233 M C 0.756 177.057 176.300 0.003 0.000 1.098 233 M CA 0.706 55.968 55.300 -0.064 0.000 1.172 233 M CB 0.383 32.906 32.600 -0.130 0.000 1.467 233 M HN 0.003 nan 8.290 nan 0.000 0.454 234 D N 1.315 121.735 120.400 0.032 0.000 2.149 234 D HA -0.002 4.643 4.640 0.009 0.000 0.201 234 D C 0.035 176.389 176.300 0.091 0.000 0.972 234 D CA 1.224 55.266 54.000 0.070 0.000 0.835 234 D CB 0.494 41.356 40.800 0.103 0.000 0.966 234 D HN 0.581 nan 8.370 nan 0.000 0.476 235 E N -0.495 119.768 120.200 0.104 0.000 2.429 235 E HA 0.531 4.887 4.350 0.009 0.000 0.276 235 E C -1.068 175.610 176.600 0.131 0.000 0.953 235 E CA -0.810 55.677 56.400 0.146 0.000 0.787 235 E CB 2.859 32.694 29.700 0.225 0.000 1.307 235 E HN -0.182 nan 8.360 nan 0.000 0.458 236 L N 2.540 123.872 121.223 0.181 0.000 2.545 236 L HA 0.577 4.922 4.340 0.009 0.000 0.258 236 L C -1.971 175.063 176.870 0.274 0.000 0.942 236 L CA -0.563 54.361 54.840 0.139 0.000 0.855 236 L CB 1.696 43.807 42.059 0.086 0.000 1.374 236 L HN 0.750 nan 8.230 nan 0.000 0.411 237 F N 2.732 122.780 119.950 0.164 0.000 2.693 237 F HA 0.774 5.306 4.527 0.009 0.000 0.309 237 F C -0.973 174.954 175.800 0.212 0.000 1.129 237 F CA -1.083 56.997 58.000 0.133 0.000 0.948 237 F CB 1.065 40.096 39.000 0.051 0.000 1.315 237 F HN 0.261 nan 8.300 nan 0.000 0.447 238 V N -0.386 119.775 119.914 0.412 0.000 2.881 238 V HA 0.991 5.117 4.120 0.009 0.000 0.316 238 V C -0.489 175.838 176.094 0.388 0.000 1.070 238 V CA -0.166 62.344 62.300 0.349 0.000 0.976 238 V CB 1.314 33.304 31.823 0.280 0.000 1.038 238 V HN 1.318 nan 8.190 nan 0.000 0.446 239 T N -0.186 114.574 114.554 0.343 0.000 2.912 239 T HA 0.872 5.227 4.350 0.009 0.000 0.299 239 T C -0.433 174.401 174.700 0.223 0.000 1.052 239 T CA 0.111 62.366 62.100 0.259 0.000 0.996 239 T CB 1.418 70.446 68.868 0.268 0.000 1.070 239 T HN 2.194 nan 8.240 nan 0.000 0.465 240 S N 0.790 116.604 115.700 0.190 0.000 2.595 240 S HA 0.412 4.887 4.470 0.009 0.000 0.270 240 S C 0.799 175.530 174.600 0.219 0.000 1.145 240 S CA -0.400 57.915 58.200 0.191 0.000 0.825 240 S CB 0.833 64.131 63.200 0.164 0.000 1.107 240 S HN 0.636 nan 8.310 nan 0.000 0.461 241 T N 1.747 116.439 114.554 0.231 0.000 2.778 241 T HA -0.088 4.267 4.350 0.009 0.000 0.269 241 T C 1.888 176.718 174.700 0.216 0.000 1.050 241 T CA 2.513 64.775 62.100 0.270 0.000 1.137 241 T CB -0.840 68.142 68.868 0.190 0.000 0.860 241 T HN 0.945 nan 8.240 nan 0.000 0.468 242 T N -1.128 113.511 114.554 0.141 0.000 3.031 242 T HA 0.144 4.499 4.350 0.009 0.000 0.254 242 T C 2.170 176.965 174.700 0.158 0.000 1.060 242 T CA 0.486 62.654 62.100 0.112 0.000 1.135 242 T CB -0.113 68.776 68.868 0.035 0.000 0.896 242 T HN 0.184 nan 8.240 nan 0.000 0.472 243 S N 0.691 116.500 115.700 0.181 0.000 2.528 243 S HA 0.165 4.641 4.470 0.009 0.000 0.219 243 S C 0.724 175.394 174.600 0.116 0.000 0.985 243 S CA 0.086 58.401 58.200 0.192 0.000 0.914 243 S CB -0.146 63.218 63.200 0.272 0.000 0.776 243 S HN 0.671 nan 8.310 nan 0.000 0.526 244 E N 0.181 120.450 120.200 0.116 0.000 3.304 244 E HA -0.269 4.087 4.350 0.009 0.000 0.365 244 E C -0.359 176.115 176.600 -0.211 0.000 1.512 244 E CA 1.456 57.832 56.400 -0.040 0.000 1.642 244 E CB -0.976 28.755 29.700 0.052 0.000 1.738 244 E HN 0.311 nan 8.360 nan 0.000 0.483 245 I N 1.708 122.066 120.570 -0.354 0.000 2.388 245 I HA 0.179 4.355 4.170 0.009 0.000 0.281 245 I C -0.477 175.529 176.117 -0.185 0.000 1.046 245 I CA -0.092 61.000 61.300 -0.347 0.000 1.187 245 I CB 1.226 38.838 38.000 -0.648 0.000 1.351 245 I HN 0.150 nan 8.210 nan 0.000 0.472 246 T N 7.615 122.158 114.554 -0.019 0.000 2.753 246 T HA 0.301 4.656 4.350 0.009 0.000 0.297 246 T C -2.363 172.384 174.700 0.079 0.000 0.981 246 T CA -1.324 60.771 62.100 -0.009 0.000 0.956 246 T CB 0.859 69.715 68.868 -0.021 0.000 0.936 246 T HN 0.284 nan 8.240 nan 0.000 0.463 247 P HA 0.185 nan 4.420 nan 0.000 0.271 247 P C -0.727 176.632 177.300 0.098 0.000 1.216 247 P CA -0.318 62.850 63.100 0.114 0.000 0.776 247 P CB 0.775 32.502 31.700 0.045 0.000 0.881 248 V N 5.143 125.141 119.914 0.140 0.000 2.347 248 V HA 0.175 4.300 4.120 0.009 0.000 0.280 248 V C 1.556 177.690 176.094 0.067 0.000 1.021 248 V CA -0.234 62.122 62.300 0.093 0.000 0.847 248 V CB 0.870 32.755 31.823 0.102 0.000 0.990 248 V HN 0.501 nan 8.190 nan 0.000 0.444 249 I N 1.001 121.593 120.570 0.037 0.000 3.941 249 I HA 0.522 4.697 4.170 0.009 0.000 0.321 249 I C 0.554 176.679 176.117 0.013 0.000 1.284 249 I CA 0.404 61.720 61.300 0.027 0.000 1.226 249 I CB 0.472 38.482 38.000 0.016 0.000 1.045 249 I HN 0.629 nan 8.210 nan 0.000 0.420 250 E N 1.652 121.853 120.200 0.001 0.000 2.347 250 E HA 0.537 4.892 4.350 0.009 0.000 0.285 250 E C -1.644 174.922 176.600 -0.056 0.000 0.925 250 E CA -0.651 55.738 56.400 -0.018 0.000 0.779 250 E CB 2.512 32.206 29.700 -0.010 0.000 1.233 250 E HN 0.262 nan 8.360 nan 0.000 0.414 251 I N 3.712 124.223 120.570 -0.098 0.000 2.410 251 I HA 0.247 4.423 4.170 0.009 0.000 0.286 251 I C -0.645 175.382 176.117 -0.151 0.000 1.009 251 I CA -0.657 60.514 61.300 -0.215 0.000 1.111 251 I CB 1.705 39.433 38.000 -0.454 0.000 1.262 251 I HN 0.644 nan 8.210 nan 0.000 0.443 252 D N 5.380 125.711 120.400 -0.114 0.000 2.708 252 D HA -0.195 4.450 4.640 0.009 0.000 0.236 252 D C 1.192 177.486 176.300 -0.011 0.000 1.146 252 D CA 1.641 55.620 54.000 -0.036 0.000 0.662 252 D CB -0.804 39.999 40.800 0.005 0.000 1.059 252 D HN 1.168 nan 8.370 nan 0.000 0.428 253 G N -1.007 107.784 108.800 -0.015 0.000 2.212 253 G HA2 -0.362 3.603 3.960 0.009 0.000 0.266 253 G HA3 -0.362 3.603 3.960 0.009 0.000 0.266 253 G C 0.224 175.124 174.900 -0.000 0.000 0.978 253 G CA 0.642 45.741 45.100 -0.002 0.000 0.632 253 G HN 0.327 nan 8.290 nan 0.000 0.537 254 K N 1.073 121.470 120.400 -0.005 0.000 2.262 254 K HA 0.549 4.874 4.320 0.009 0.000 0.282 254 K C 0.958 177.558 176.600 0.000 0.000 1.066 254 K CA -0.577 55.713 56.287 0.005 0.000 0.901 254 K CB 1.203 33.713 32.500 0.018 0.000 1.089 254 K HN 0.356 nan 8.250 nan 0.000 0.476 255 L N 2.944 124.171 121.223 0.007 0.000 2.483 255 L HA 0.125 4.470 4.340 0.009 0.000 0.275 255 L C 0.492 177.371 176.870 0.015 0.000 1.220 255 L CA -0.266 54.580 54.840 0.009 0.000 0.833 255 L CB 0.270 42.336 42.059 0.012 0.000 1.102 255 L HN 0.309 nan 8.230 nan 0.000 0.490 256 I N 4.215 124.796 120.570 0.018 0.000 2.291 256 I HA 0.283 4.459 4.170 0.009 0.000 0.290 256 I C 0.785 176.921 176.117 0.032 0.000 1.050 256 I CA 0.233 61.550 61.300 0.028 0.000 1.245 256 I CB 0.594 38.615 38.000 0.035 0.000 1.405 256 I HN 0.744 nan 8.210 nan 0.000 0.478 257 R N 4.226 124.745 120.500 0.031 0.000 4.025 257 R HA -0.237 4.109 4.340 0.009 0.000 0.279 257 R C 0.723 177.039 176.300 0.026 0.000 0.251 257 R CA 2.233 58.352 56.100 0.032 0.000 0.968 257 R CB -1.073 29.252 30.300 0.042 0.000 0.994 257 R HN 0.787 nan 8.270 nan 0.000 0.562 258 D N 0.786 121.201 120.400 0.025 0.000 2.363 258 D HA 0.190 4.836 4.640 0.009 0.000 0.214 258 D C 1.059 177.368 176.300 0.016 0.000 1.093 258 D CA 1.115 55.127 54.000 0.019 0.000 0.837 258 D CB 0.309 41.119 40.800 0.017 0.000 0.948 258 D HN 0.929 nan 8.370 nan 0.000 0.507 259 G N 0.552 109.363 108.800 0.019 0.000 2.136 259 G HA2 -0.234 3.731 3.960 0.009 0.000 0.242 259 G HA3 -0.234 3.731 3.960 0.009 0.000 0.242 259 G C 0.013 174.921 174.900 0.014 0.000 0.989 259 G CA 0.043 45.152 45.100 0.015 0.000 0.682 259 G HN 0.324 nan 8.290 nan 0.000 0.522 260 K N -0.192 120.218 120.400 0.018 0.000 2.385 260 K HA 0.645 4.970 4.320 0.009 0.000 0.248 260 K C 0.418 177.031 176.600 0.022 0.000 0.955 260 K CA -0.945 55.349 56.287 0.013 0.000 0.816 260 K CB 2.170 34.675 32.500 0.008 0.000 1.250 260 K HN 0.153 nan 8.250 nan 0.000 0.434 261 V N 1.829 121.751 119.914 0.014 0.000 2.540 261 V HA 0.087 4.213 4.120 0.009 0.000 0.297 261 V C 1.247 177.354 176.094 0.023 0.000 1.024 261 V CA 0.036 62.347 62.300 0.019 0.000 1.105 261 V CB 0.202 32.022 31.823 -0.005 0.000 0.938 261 V HN 0.834 nan 8.190 nan 0.000 0.482 262 G N 3.392 112.224 108.800 0.054 0.000 2.599 262 G HA2 0.305 4.270 3.960 0.009 0.000 0.264 262 G HA3 0.305 4.270 3.960 0.009 0.000 0.264 262 G C 0.770 175.687 174.900 0.027 0.000 1.200 262 G CA 0.224 45.362 45.100 0.064 0.000 0.896 262 G HN 0.946 nan 8.290 nan 0.000 0.536 263 E N -0.971 119.219 120.200 -0.017 0.000 2.072 263 E HA -0.140 4.215 4.350 0.009 0.000 0.191 263 E C 1.766 178.275 176.600 -0.151 0.000 0.985 263 E CA 0.884 57.200 56.400 -0.139 0.000 0.801 263 E CB -0.192 29.345 29.700 -0.271 0.000 0.750 263 E HN 0.687 nan 8.360 nan 0.000 0.452 264 W N 1.604 122.911 121.300 0.012 0.000 2.402 264 W HA -0.031 4.634 4.660 0.009 0.000 0.286 264 W C 2.409 178.915 176.519 -0.021 0.000 1.221 264 W CA 1.389 58.742 57.345 0.014 0.000 1.257 264 W CB -0.226 29.265 29.460 0.051 0.000 1.120 264 W HN 0.055 nan 8.180 nan 0.000 0.551 265 T N 0.110 114.770 114.554 0.177 0.000 2.746 265 T HA -0.165 4.191 4.350 0.009 0.000 0.267 265 T C 1.907 176.541 174.700 -0.110 0.000 1.039 265 T CA 1.050 63.121 62.100 -0.049 0.000 1.142 265 T CB -0.186 68.658 68.868 -0.040 0.000 0.866 265 T HN -0.060 nan 8.240 nan 0.000 0.444 266 R N 1.514 121.980 120.500 -0.057 0.000 2.091 266 R HA 0.027 4.372 4.340 0.009 0.000 0.238 266 R C 2.389 178.653 176.300 -0.060 0.000 1.136 266 R CA 1.257 57.314 56.100 -0.072 0.000 0.959 266 R CB -0.482 29.776 30.300 -0.071 0.000 0.856 266 R HN 0.444 nan 8.270 nan 0.000 0.437 267 K N 0.468 120.843 120.400 -0.041 0.000 2.097 267 K HA -0.066 4.259 4.320 0.009 0.000 0.206 267 K C 2.246 178.862 176.600 0.027 0.000 1.049 267 K CA 1.080 57.361 56.287 -0.009 0.000 0.933 267 K CB -0.176 32.334 32.500 0.016 0.000 0.717 267 K HN 0.116 nan 8.250 nan 0.000 0.442 268 L N 0.858 122.090 121.223 0.015 0.000 2.093 268 L HA -0.190 4.156 4.340 0.009 0.000 0.208 268 L C 2.467 179.306 176.870 -0.053 0.000 1.085 268 L CA 1.186 56.010 54.840 -0.028 0.000 0.755 268 L CB -0.327 41.652 42.059 -0.134 0.000 0.904 268 L HN 0.228 nan 8.230 nan 0.000 0.435 269 Q N -0.033 119.701 119.800 -0.110 0.000 2.124 269 Q HA -0.255 4.091 4.340 0.009 0.000 0.202 269 Q C 2.183 178.202 176.000 0.032 0.000 0.977 269 Q CA 1.458 57.220 55.803 -0.069 0.000 0.850 269 Q CB -0.064 28.608 28.738 -0.111 0.000 0.901 269 Q HN 0.386 nan 8.270 nan 0.000 0.429 270 K N 0.627 121.031 120.400 0.006 0.000 2.062 270 K HA -0.223 4.102 4.320 0.009 0.000 0.205 270 K C 2.106 178.721 176.600 0.025 0.000 1.051 270 K CA 1.302 57.593 56.287 0.007 0.000 0.941 270 K CB 0.127 32.619 32.500 -0.013 0.000 0.719 270 K HN -0.029 nan 8.250 nan 0.000 0.440 271 Q N -0.057 119.772 119.800 0.049 0.000 2.172 271 Q HA -0.110 4.236 4.340 0.009 0.000 0.200 271 Q C 1.678 177.728 176.000 0.083 0.000 0.964 271 Q CA 1.320 57.158 55.803 0.058 0.000 0.855 271 Q CB -0.311 28.472 28.738 0.074 0.000 0.918 271 Q HN 0.383 nan 8.270 nan 0.000 0.444 272 F N 0.863 120.789 119.950 -0.040 0.000 2.171 272 F HA -0.100 4.432 4.527 0.009 0.000 0.300 272 F C 1.902 177.652 175.800 -0.084 0.000 1.090 272 F CA 1.706 59.684 58.000 -0.036 0.000 1.293 272 F CB -0.085 38.884 39.000 -0.053 0.000 1.013 272 F HN 0.174 nan 8.300 nan 0.000 0.486 273 E N -0.081 120.102 120.200 -0.029 0.000 2.204 273 E HA -0.191 4.164 4.350 0.009 0.000 0.195 273 E C 2.168 178.633 176.600 -0.225 0.000 0.990 273 E CA 1.766 58.071 56.400 -0.159 0.000 0.821 273 E CB -0.468 29.198 29.700 -0.058 0.000 0.750 273 E HN 0.498 nan 8.360 nan 0.000 0.477 274 T N -2.387 112.077 114.554 -0.150 0.000 3.035 274 T HA -0.030 4.325 4.350 0.009 0.000 0.268 274 T C 1.564 176.172 174.700 -0.153 0.000 1.109 274 T CA 0.843 62.869 62.100 -0.123 0.000 1.119 274 T CB -0.040 68.792 68.868 -0.060 0.000 0.900 274 T HN -0.056 nan 8.240 nan 0.000 0.503 275 K N 0.464 120.721 120.400 -0.238 0.000 2.262 275 K HA 0.416 4.742 4.320 0.009 0.000 0.200 275 K C 0.728 177.147 176.600 -0.302 0.000 1.049 275 K CA -0.047 56.132 56.287 -0.180 0.000 0.979 275 K CB -0.136 32.292 32.500 -0.119 0.000 0.773 275 K HN 0.459 nan 8.250 nan 0.000 0.474 276 I N 2.825 122.996 120.570 -0.664 0.000 2.752 276 I HA -0.028 4.148 4.170 0.009 0.000 0.287 276 I C -1.706 174.101 176.117 -0.518 0.000 1.188 276 I CA -1.501 59.232 61.300 -0.944 0.000 1.427 276 I CB 0.303 37.663 38.000 -1.068 0.000 1.365 276 I HN 0.034 nan 8.210 nan 0.000 0.585 277 P HA 0.000 nan 4.420 nan 0.000 0.216 277 P CA 0.000 63.023 63.100 -0.129 0.000 0.800 277 P CB 0.000 31.729 31.700 0.049 0.000 0.726